4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

C31H36N6O2 — CID 146274645

IUPAC4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2N2CCC(O)C2)CC1
InChIInChI=1S/C31H36N6O2/c1-34(2)31(39)22-6-4-21(5-7-22)27-19-33-30-26(27)16-24(18-32-30)23-8-9-28(36-14-12-35(3)13-15-36)29(17-23)37-11-10-25(38)20-37/h4-9,16-19,25,38H,10-15,20H2,1-3H3,(H,32,33)
InChIKeyGDTUBKWRRPXPOE-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.92
Rot. Bonds5

About 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (PubChem CID 146274645) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
PubChem CID146274645
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2N2CCC(O)C2)CC1
InChIInChI=1S/C31H36N6O2/c1-34(2)31(39)22-6-4-21(5-7-22)27-19-33-30-26(27)16-24(18-32-30)23-8-9-28(36-14-12-35(3)13-15-36)29(17-23)37-11-10-25(38)20-37/h4-9,16-19,25,38H,10-15,20H2,1-3H3,(H,32,33)
InChIKeyGDTUBKWRRPXPOE-UHFFFAOYSA-N
XLogP3.92
TPSA78.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274808
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274683
N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778026
N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146274798
4-[5-(3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 155777579
4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274734
4-[5-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
N,N-dimethyl-4-[5-[2-[(1-methylpiperidin-4-yl)methyl]indazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778038
N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 147342512

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (CID 146274645) is 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2N2CCC(O)C2)CC1.
What is the InChIKey of 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is GDTUBKWRRPXPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-34(2)31(39)22-6-4-21(5-7-22)27-19-33-30-26(27)16-24(18-32-30)23-8-9-28(36-14-12-35(3)13-15-36)29(17-23)37-11-10-25(38)20-37/h4-9,16-19,25,38H,10-15,20H2,1-3H3,(H,32,33).
What are the key properties of 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 524.67 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 146274645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).