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CHEMISTRY
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1 Drugs in Development

1 Drugs in Development

Synopsis

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Chemistry

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Also known as: Stm2457, 2499663-01-1, Stm-2457, N-((6-(((cyclohexylmethyl)amino)methyl)imidazo[1,2-a]pyridin-2-yl)methyl)-4-oxo-4h-pyrido[1,2-a]pyrimidine-2-carboxamide, N-[(6-{[(cyclohexylmethyl)amino]methyl}imidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-4h-pyrido[1,2-a]pyrimidine-2-carboxamide, Schembl22499068

Molecular Formula

C₂₅H₂₈N₆O₂

Molecular Weight

444.5 g/mol

InChI Key

OBERVORNENYOLE-UHFFFAOYSA-N

1 2D Structure

STM2457

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

2.1.2 InChI

InChI=1S/C25H28N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)

2.1.3 InChI Key

OBERVORNENYOLE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)CNCC2=CN3C=C(N=C3C=C2)CNC(=O)C4=CC(=O)N5C=CC=CC5=N4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Stm2457

2. 2499663-01-1

3. Stm-2457

4. N-((6-(((cyclohexylmethyl)amino)methyl)imidazo[1,2-a]pyridin-2-yl)methyl)-4-oxo-4h-pyrido[1,2-a]pyrimidine-2-carboxamide

5. N-[(6-{[(cyclohexylmethyl)amino]methyl}imidazo[1,2-a]pyridin-2-yl)methyl]-4-oxo-4h-pyrido[1,2-a]pyrimidine-2-carboxamide

6. Schembl22499068

7. Gtpl11529

8. Chebi:172325

9. Ex-a5018

10. Stm 2457

11. S9870

12. At32657

13. Ac-36769

14. Hy-134836

15. Cs-0159584

16. N-((6-((cyclohexylmethylamino)methyl)imidazo[1,2-a]pyridin-2-yl)methyl)-4-oxo-4h-pyrido[1,2-a]pyrimidine-2-carboxamide

17. N-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

2.3 Create Date

2020-12-19

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₈N₆O₂
Molecular Weight	444.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	444.22737416 g/mol
Monoisotopic Mass	444.22737416 g/mol
Topological Polar Surface Area	91.1 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	872
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1