N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide

C31H29N5O — CID 153230598

IUPACN-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(c4)C=NC5)c3)cc(C(C)(C)C)c2)cn1
InChIInChI=1S/C31H29N5O/c1-20-6-8-24(11-23(20)9-7-22-10-25-16-32-17-29(25)33-15-22)30(37)35-27-12-26(31(3,4)5)13-28(14-27)36-18-21(2)34-19-36/h6,8,10-16,18-19H,17H2,1-5H3,(H,35,37)
InChIKeyWPMBEWZVICCYIA-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.77
Rot. Bonds3

About N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide

N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide (PubChem CID 153230598) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide
PubChem CID153230598
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC NameN-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(c4)C=NC5)c3)cc(C(C)(C)C)c2)cn1
InChIInChI=1S/C31H29N5O/c1-20-6-8-24(11-23(20)9-7-22-10-25-16-32-17-29(25)33-15-22)30(37)35-27-12-26(31(3,4)5)13-28(14-27)36-18-21(2)34-19-36/h6,8,10-16,18-19H,17H2,1-5H3,(H,35,37)
InChIKeyWPMBEWZVICCYIA-UHFFFAOYSA-N
XLogP5.77
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 155207034
3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037612
3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 146293313
tert-butyl N-[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]carbamate
CID 86675484
3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 146293329
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxamide
CID 165142502
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CID 123439267
3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 162622455
4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[2-[1-methyl-8-[(1-methylpyrazol-4-yl)amino]-8aH-imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 167054459
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CID 165142665

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide?
The IUPAC name of N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide (CID 153230598) is N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide.
What is the SMILES notation for N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide?
The canonical SMILES for N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5c(c4)C=NC5)c3)cc(C(C)(C)C)c2)cn1.
What is the InChIKey of N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide?
The InChIKey is WPMBEWZVICCYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O/c1-20-6-8-24(11-23(20)9-7-22-10-25-16-32-17-29(25)33-15-22)30(37)35-27-12-26(31(3,4)5)13-28(14-27)36-18-21(2)34-19-36/h6,8,10-16,18-19H,17H2,1-5H3,(H,35,37).
What are the key properties of N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide?
N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide has a molecular weight of 487.61 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-[2-(7H-pyrrolo[3,4-b]pyridin-3-yl)ethynyl]benzamide is sourced from PubChem (CID 153230598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).