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Chemistry

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Also known as: Btx-a51, 2079068-74-7, Chembl4754493, (1r,4r)-n1-(5-chloro-4-(5-(cyclopropylmethyl)-1-methyl-1h-pyrazol-4-yl)pyrimidin-2-yl)cyclohexane-1,4-diamine, L46p54nb4v, Schembl18480092

Molecular Formula

C₁₈H₂₅ClN₆

Molecular Weight

360.9 g/mol

InChI Key

RVZJFCNYSSUDCU-UHFFFAOYSA-N

FDA UNII

L46P54NB4V

1 2D Structure

BTX-A51

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine

2.1.2 InChI

InChI=1S/C18H25ClN6/c1-25-16(8-11-2-3-11)14(9-22-25)17-15(19)10-21-18(24-17)23-13-6-4-12(20)5-7-13/h9-13H,2-8,20H2,1H3,(H,21,23,24)

2.1.3 InChI Key

RVZJFCNYSSUDCU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=C(C=N1)C2=NC(=NC=C2Cl)NC3CCC(CC3)N)CC4CC4

2.2 Other Identifiers

2.2.1 UNII

L46P54NB4V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Btx-a51

2. 2079068-74-7

3. Chembl4754493

4. (1r,4r)-n1-(5-chloro-4-(5-(cyclopropylmethyl)-1-methyl-1h-pyrazol-4-yl)pyrimidin-2-yl)cyclohexane-1,4-diamine

5. L46p54nb4v

6. Schembl18480092

7. Schembl20421801

8. Schembl20445386

9. Ex-a5483

10. Bdbm50553499

11. Ms-25715

12. Hy-123954

13. Cs-0087651

14. G17927

15. Trans-n1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methyl-1h-pyrazol-4-yl]-2-pyrimidinyl]-1,4-cyclohexanediamine

2.4 Create Date

2017-04-22

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₅ClN₆
Molecular Weight	360.9 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	81.6
Heavy Atom Count	25
Formal Charge	0
Complexity	439
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