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

C30H33N5O — CID 146274683

IUPACN-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C5CC5)cc4)c3c2)ccc1N1CCN(C)CC1
InChIInChI=1S/C30H33N5O/c1-20-16-23(8-11-28(20)35-14-12-33(2)13-15-35)24-17-26-27(19-32-29(26)31-18-24)21-4-6-22(7-5-21)30(36)34(3)25-9-10-25/h4-8,11,16-19,25H,9-10,12-15H2,1-3H3,(H,31,32)
InChIKeyRNBLEWNLRJXQNA-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.19
Rot. Bonds5

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

N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 146274683) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID146274683
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC NameN-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C5CC5)cc4)c3c2)ccc1N1CCN(C)CC1
InChIInChI=1S/C30H33N5O/c1-20-16-23(8-11-28(20)35-14-12-33(2)13-15-35)24-17-26-27(19-32-29(26)31-18-24)21-4-6-22(7-5-21)30(36)34(3)25-9-10-25/h4-8,11,16-19,25H,9-10,12-15H2,1-3H3,(H,31,32)
InChIKeyRNBLEWNLRJXQNA-UHFFFAOYSA-N
XLogP5.19
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 ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
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
[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274926
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777428
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274857
tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate
CID 155777215
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
N-(2-hydroxypropyl)-N-methyl-4-[5-[3-methyl-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175082281

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 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) is N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C5CC5)cc4)c3c2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is RNBLEWNLRJXQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-20-16-23(8-11-28(20)35-14-12-33(2)13-15-35)24-17-26-27(19-32-29(26)31-18-24)21-4-6-22(7-5-21)30(36)34(3)25-9-10-25/h4-8,11,16-19,25H,9-10,12-15H2,1-3H3,(H,31,32).
What are the key properties of N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 479.63 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 146274683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).