2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C21H22N6O2S — CID 118122011

IUPAC2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCOc1cc(C)ccc1C1CCCN1c1ncc(CO)c(Nc2ncc(C#N)s2)n1
InChIInChI=1S/C21H22N6O2S/c1-13-5-6-16(18(8-13)29-2)17-4-3-7-27(17)20-23-10-14(12-28)19(25-20)26-21-24-11-15(9-22)30-21/h5-6,8,10-11,17,28H,3-4,7,12H2,1-2H3,(H,23,24,25,26)
InChIKeyLDAOMWRABDVZLA-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.70
Rot. Bonds6

About 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 118122011) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID118122011
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCOc1cc(C)ccc1C1CCCN1c1ncc(CO)c(Nc2ncc(C#N)s2)n1
InChIInChI=1S/C21H22N6O2S/c1-13-5-6-16(18(8-13)29-2)17-4-3-7-27(17)20-23-10-14(12-28)19(25-20)26-21-24-11-15(9-22)30-21/h5-6,8,10-11,17,28H,3-4,7,12H2,1-2H3,(H,23,24,25,26)
InChIKeyLDAOMWRABDVZLA-UHFFFAOYSA-N
XLogP3.70
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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-[[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
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-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 125140665
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
2-[[4-(hydroxymethyl)-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 22504291
2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161723
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 154860103
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
CID 124957678

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 118122011) is 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is COc1cc(C)ccc1C1CCCN1c1ncc(CO)c(Nc2ncc(C#N)s2)n1.
What is the InChIKey of 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is LDAOMWRABDVZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-13-5-6-16(18(8-13)29-2)17-4-3-7-27(17)20-23-10-14(12-28)19(25-20)26-21-24-11-15(9-22)30-21/h5-6,8,10-11,17,28H,3-4,7,12H2,1-2H3,(H,23,24,25,26).
What are the key properties of 2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[5-(hydroxymethyl)-2-[2-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 422.51 g/mol, XLogP of 3.70, 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-(2-methoxy-4-methylphenyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 118122011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).