2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C25H23N7OS — CID 118121996

IUPAC2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCc1ccc(C2CCCN2c2nc(Nc3ncc(C#N)s3)c(CO)c(-c3cccnc3)n2)cc1
InChIInChI=1S/C25H23N7OS/c1-16-6-8-17(9-7-16)21-5-3-11-32(21)24-29-22(18-4-2-10-27-13-18)20(15-33)23(30-24)31-25-28-14-19(12-26)34-25/h2,4,6-10,13-14,21,33H,3,5,11,15H2,1H3,(H,28,29,30,31)
InChIKeyRWBCPXRJFFTMFW-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.75
Rot. Bonds6

About 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 118121996) has the molecular formula C25H23N7OS and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID118121996
Molecular FormulaC25H23N7OS
Molecular Weight469.57 g/mol
Exact Mass469.17
IUPAC Name2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCc1ccc(C2CCCN2c2nc(Nc3ncc(C#N)s3)c(CO)c(-c3cccnc3)n2)cc1
InChIInChI=1S/C25H23N7OS/c1-16-6-8-17(9-7-16)21-5-3-11-32(21)24-29-22(18-4-2-10-27-13-18)20(15-33)23(30-24)31-25-28-14-19(12-26)34-25/h2,4,6-10,13-14,21,33H,3,5,11,15H2,1H3,(H,28,29,30,31)
InChIKeyRWBCPXRJFFTMFW-UHFFFAOYSA-N
XLogP4.75
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-methoxy-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 72550520
4-[[6-[(5-cyano-1,3-thiazol-2-yl)amino]-5-(hydroxymethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 118121997
6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 72550517
2-[[6-[hydroxy(methoxy)methyl]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 126624808
2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 118122011
2-[[2-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 89305964
2-[[6-methyl-2-[(2S)-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 87663042
5-ethyl-N-[6-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazol-2-amine
CID 72548227
N-(5-cyano-1,3-thiazol-2-yl)-2-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide
CID 166280871
2-[[6-[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 132778397
2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 31536956
4-methyl-5-pyridin-3-yl-1,3-thiazole-2-carbonitrile
CID 165447959

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 118121996) is 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is Cc1ccc(C2CCCN2c2nc(Nc3ncc(C#N)s3)c(CO)c(-c3cccnc3)n2)cc1.
What is the InChIKey of 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is RWBCPXRJFFTMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7OS/c1-16-6-8-17(9-7-16)21-5-3-11-32(21)24-29-22(18-4-2-10-27-13-18)20(15-33)23(30-24)31-25-28-14-19(12-26)34-25/h2,4,6-10,13-14,21,33H,3,5,11,15H2,1H3,(H,28,29,30,31).
What are the key properties of 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 469.57 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 118121996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).