3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile

C29H30N6O — CID 140762406

IUPAC3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(C#N)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H30N6O/c1-19-10-20(2)12-22(11-19)25-15-32-28-27(26(25)17-34(3)16-23-7-5-9-31-23)29(36)35(18-33-28)24-8-4-6-21(13-24)14-30/h4,6,8,10-13,15,18,23,31H,5,7,9,16-17H2,1-3H3/t23-/m0/s1
InChIKeyLBRVGCBMQIZFJD-QHCPKHFHSA-N
MW478.60 g/mol
LogP4.12
Rot. Bonds6

About 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile

3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile (PubChem CID 140762406) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile
PubChem CID140762406
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile
SMILESCc1cc(C)cc(-c2cnc3ncn(-c4cccc(C#N)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H30N6O/c1-19-10-20(2)12-22(11-19)25-15-32-28-27(26(25)17-34(3)16-23-7-5-9-31-23)29(36)35(18-33-28)24-8-4-6-21(13-24)14-30/h4,6,8,10-13,15,18,23,31H,5,7,9,16-17H2,1-3H3/t23-/m0/s1
InChIKeyLBRVGCBMQIZFJD-QHCPKHFHSA-N
XLogP4.12
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(((1R,2S)-2-Aminocyclohexyl)amino)-4-oxo-5-(m-tolylamino)-3,4-dihydropyrido[3,4-d]pyridazine-8-carbonitrile
CID 138393287
PKC-iota inhibitor 1
CID 138377600
5,7-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ol
CID 135463744
n-Isopropyl-1-[3-(3-acetylphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 9932192
1-(4''-Acetyl-biphenyl-3-yl)-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid isopropylamide
CID 10113183
3-[4-[[4-(4-Cyano-2,6-dimethyl-anilino)pyrimidin-2-yl]amino]-1-piperidyl]benzamide
CID 52943897
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 53250673
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
CID 44526802
N-{(3-Endo)-8-[5-(Benzylcarbamoyl)pyridin-2-Yl]-8-Azabicyclo[3.2.1]oct-3-Yl}-2,5-Dimethylbenzene-1,4-Dicarboxamide
CID 60147024
N-biphenyl-3-yl-2-[(pyridin-4-ylmethyl)-amino]-nicotinamide
CID 9970036
2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10500734

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile?
The IUPAC name of 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile (CID 140762406) is 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile is Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(C#N)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile?
The InChIKey is LBRVGCBMQIZFJD-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30N6O/c1-19-10-20(2)12-22(11-19)25-15-32-28-27(26(25)17-34(3)16-23-7-5-9-31-23)29(36)35(18-33-28)24-8-4-6-21(13-24)14-30/h4,6,8,10-13,15,18,23,31H,5,7,9,16-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile?
3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile has a molecular weight of 478.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 140762406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).