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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: P97-in-1, Schembl18223484, Ex-a6139, Cb5339, Nsc831868, Cb-5339

Molecular Formula

C₂₄H₂₄N₆O

Molecular Weight

412.5 g/mol

InChI Key

XDHFSLWWYBVSLN-UHFFFAOYSA-N

1 2D Structure

CB-5339

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

2.1.2 InChI

InChI=1S/C24H24N6O/c1-15-13-19-17(21(25)31)9-5-11-20(19)30(15)24-28-22-18(10-6-12-26-22)23(29-24)27-14-16-7-3-2-4-8-16/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,25,31)(H2,26,27,28,29)

2.1.3 InChI Key

XDHFSLWWYBVSLN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC2=C(C=CC=C2N1C3=NC4=C(CCCN4)C(=N3)NCC5=CC=CC=C5)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. P97-in-1

2. Schembl18223484

3. Ex-a6139

4. Cb5339

5. Nsc831868

6. Cb-5339

7. Nsc-831868

8. Hy-128724

9. Cs-0099825

10. 1863952-15-1

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₄N₆O
Molecular Weight	412.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	97.9
Heavy Atom Count	31
Formal Charge	0
Complexity	625
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