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

C28H31N7O4S — CID 118121997

IUPAC4-[[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
SMILESCc1ccc([C@@H]2CCCN2c2nc(Nc3ncc(C#N)s3)c(CO)c(C(=O)NC3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C28H31N7O4S/c1-16-4-6-17(7-5-16)22-3-2-12-35(22)27-32-23(25(37)31-19-10-8-18(9-11-19)26(38)39)21(15-36)24(33-27)34-28-30-14-20(13-29)40-28/h4-7,14,18-19,22,36H,2-3,8-12,15H2,1H3,(H,31,37)(H,38,39)(H,30,32,33,34)/t18?,19?,22-/m0/s1
InChIKeySQEKNGCMYBEVFF-AJTFCVKESA-N
MW561.67 g/mol
LogP4.06
Rot. Bonds8

About 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

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 (PubChem CID 118121997) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID118121997
Molecular FormulaC28H31N7O4S
Molecular Weight561.67 g/mol
Exact Mass561.22
IUPAC Name4-[[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
SMILESCc1ccc([C@@H]2CCCN2c2nc(Nc3ncc(C#N)s3)c(CO)c(C(=O)NC3CCC(C(=O)O)CC3)n2)cc1
InChIInChI=1S/C28H31N7O4S/c1-16-4-6-17(7-5-16)22-3-2-12-35(22)27-32-23(25(37)31-19-10-8-18(9-11-19)26(38)39)21(15-36)24(33-27)34-28-30-14-20(13-29)40-28/h4-7,14,18-19,22,36H,2-3,8-12,15H2,1H3,(H,31,37)(H,38,39)(H,30,32,33,34)/t18?,19?,22-/m0/s1
InChIKeySQEKNGCMYBEVFF-AJTFCVKESA-N
XLogP4.06
TPSA164.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.67
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(hydroxymethyl)-2-[2-(4-methylphenyl)pyrrolidin-1-yl]-6-pyridin-3-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 118121996
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
N-(5-cyano-1,3-thiazol-2-yl)-2-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide
CID 166280871
5-ethyl-N-[6-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrazin-2-yl]-1,3-thiazol-2-amine
CID 72548227
4-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229187
N-cyclopropyl-5-[(2S)-1-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
CID 129328981
4-[(8-ethoxy-2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 154474868
2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid
CID 176933057
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@@H]2CCCN2c2nc(Nc3ncc(C#N)s3)c(CO)c(C(=O)NC3CCC(C(=O)O)CC3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is SQEKNGCMYBEVFF-AJTFCVKESA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-16-4-6-17(7-5-16)22-3-2-12-35(22)27-32-23(25(37)31-19-10-8-18(9-11-19)26(38)39)21(15-36)24(33-27)34-28-30-14-20(13-29)40-28/h4-7,14,18-19,22,36H,2-3,8-12,15H2,1H3,(H,31,37)(H,38,39)(H,30,32,33,34)/t18?,19?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 561.67 g/mol, XLogP of 4.06, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118121997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).