2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile

C24H30N6O — CID 174750988

IUPAC2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
SMILESCc1cc(N2CC[C@@H](NC(C)(C)C)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIInChI=1S/C24H30N6O/c1-16-12-20(29-11-10-19(15-29)27-24(2,3)4)21-22(26-16)28(5)23(31)30(21)14-18-9-7-6-8-17(18)13-25/h6-9,12,19,27H,10-11,14-15H2,1-5H3/t19-/m1/s1
InChIKeyUJCTYRKVKNGCEP-LJQANCHMSA-N
MW418.55 g/mol
LogP2.93
Rot. Bonds4

About 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile

2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 174750988) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID174750988
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
SMILESCc1cc(N2CC[C@@H](NC(C)(C)C)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIInChI=1S/C24H30N6O/c1-16-12-20(29-11-10-19(15-29)27-24(2,3)4)21-22(26-16)28(5)23(31)30(21)14-18-9-7-6-8-17(18)13-25/h6-9,12,19,27H,10-11,14-15H2,1-5H3/t19-/m1/s1
InChIKeyUJCTYRKVKNGCEP-LJQANCHMSA-N
XLogP2.93
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 89179023
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 53312325
2-[[7-(3-aminopiperidin-1-yl)-3-methyl-2-oxo-5-(trifluoromethyl)imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 77473662
2-[[7-(3-aminopiperidin-1-yl)-5-(dimethylamino)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 70975546
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 118712519
2-[[5-chloro-3-methyl-7-[3-(2-methylpropyl)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 123300131
2-[[3-ethyl-5-methyl-7-[3-(2-methylpropyl)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 123181413
2-[(3-methyl-2-oxo-7-piperidin-1-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzonitrile
CID 123666107
[1-[1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]quinolin-9-yl]piperidin-3-yl] N-tert-butylcarbamate
CID 70975555
7-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-3-methyl-1-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-one
CID 135161427
tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 70975416
7-[(3R)-3-aminopiperidin-1-yl]-1-[(2-cyanophenyl)methyl]-N,N-diethyl-3-methyl-2-oxobenzimidazole-5-carboxamide
CID 71495761

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile (CID 174750988) is 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile is Cc1cc(N2CC[C@@H](NC(C)(C)C)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N.
What is the InChIKey of 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is UJCTYRKVKNGCEP-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N6O/c1-16-12-20(29-11-10-19(15-29)27-24(2,3)4)21-22(26-16)28(5)23(31)30(21)14-18-9-7-6-8-17(18)13-25/h6-9,12,19,27H,10-11,14-15H2,1-5H3/t19-/m1/s1.
What are the key properties of 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile?
2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 418.55 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 174750988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).