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

C30H33N5O — CID 146274808

IUPAC4-[5-[3-cyclopropyl-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)cc2C2CC2)CC1
InChIInChI=1S/C30H33N5O/c1-33(2)30(36)22-8-6-21(7-9-22)27-19-32-29-26(27)17-24(18-31-29)23-10-11-28(25(16-23)20-4-5-20)35-14-12-34(3)13-15-35/h6-11,16-20H,4-5,12-15H2,1-3H3,(H,31,32)
InChIKeyPNTWVCUCSJJVCD-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.23
Rot. Bonds5

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

4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (PubChem CID 146274808) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
PubChem CID146274808
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name4-[5-[3-cyclopropyl-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)cc2C2CC2)CC1
InChIInChI=1S/C30H33N5O/c1-33(2)30(36)22-8-6-21(7-9-22)27-19-32-29-26(27)17-24(18-31-29)23-10-11-28(25(16-23)20-4-5-20)35-14-12-34(3)13-15-35/h6-11,16-20H,4-5,12-15H2,1-3H3,(H,31,32)
InChIKeyPNTWVCUCSJJVCD-UHFFFAOYSA-N
XLogP5.23
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
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
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-(7-methoxy-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 170176501
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-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137
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
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-(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-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (CID 146274808) is 4-[5-[3-cyclopropyl-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-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[3-cyclopropyl-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)cc2C2CC2)CC1.
What is the InChIKey of 4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is PNTWVCUCSJJVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-33(2)30(36)22-8-6-21(7-9-22)27-19-32-29-26(27)17-24(18-31-29)23-10-11-28(25(16-23)20-4-5-20)35-14-12-34(3)13-15-35/h6-11,16-20H,4-5,12-15H2,1-3H3,(H,31,32).
What are the key properties of 4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 479.63 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 146274808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).