N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide|N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE|N-{5-[4-(4-methylpiper...

General Information

Structure

Molecular Formula

C₂₄H₂₄N₆O

Molecular Mass

412.48696

Exact Mass

412.20115942

Charge

InChI

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

InChIKey

YJWJKKXGAPWLGT-UHFFFAOYSA-N

Canonic Smiles

CN1CCN(CC1)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)NC(=O)c1cccnc1

Isomeric Smiles

c1c(cnc2[nH]cc(c12)NC(=O)c1cnccc1)c1ccc(cc1)N1CCN(CC1)C

Calculated Properties

JChem

LogD (pH = 7.4)

2.09

LogD (pH = 5.5)

0.34

Log P

2.70

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

7.88

Polar Surface Area

77.15

Polarizability

46.57

Molar Refractivity

123.93

LOG S

-4.80

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

Synonyms

N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDEN-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}nicotinamideN-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE

IUPAC Traditional name

N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

Names and Identifiers

Registration numbers

PubChem SID

1609679639944334746530619

PubChem CID

6914568

PDBeChem Database

199

SureChEMBL Database

SCHEMBL7112564