2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine

C31H39FN6O2S2 — CID 123417334

IUPAC2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine
SMILESCCc1nccc2sc(-c3c(C)nc(NCC(C)(C)C)nc3NC3CCC(CS(=O)(=O)c4ccc(F)c(C)c4)C3)nc12
InChIInChI=1S/C31H39FN6O2S2/c1-7-24-27-25(12-13-33-24)41-29(37-27)26-19(3)35-30(34-17-31(4,5)6)38-28(26)36-21-9-8-20(15-21)16-42(39,40)22-10-11-23(32)18(2)14-22/h10-14,20-21H,7-9,15-17H2,1-6H3,(H2,34,35,36,38)
InChIKeyOSJHNEREKLQQSQ-UHFFFAOYSA-N
MW610.83 g/mol
LogP6.98
Rot. Bonds9

About 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine

2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 123417334) has the molecular formula C31H39FN6O2S2 and a molecular weight of 610.83 g/mol. Its IUPAC name is 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine
PubChem CID123417334
Molecular FormulaC31H39FN6O2S2
Molecular Weight610.83 g/mol
Exact Mass610.26
IUPAC Name2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine
SMILESCCc1nccc2sc(-c3c(C)nc(NCC(C)(C)C)nc3NC3CCC(CS(=O)(=O)c4ccc(F)c(C)c4)C3)nc12
InChIInChI=1S/C31H39FN6O2S2/c1-7-24-27-25(12-13-33-24)41-29(37-27)26-19(3)35-30(34-17-31(4,5)6)38-28(26)36-21-9-8-20(15-21)16-42(39,40)22-10-11-23(32)18(2)14-22/h10-14,20-21H,7-9,15-17H2,1-6H3,(H2,34,35,36,38)
InChIKeyOSJHNEREKLQQSQ-UHFFFAOYSA-N
XLogP6.98
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

(1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol
CID 90366401
(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol
CID 163535050
[3-[[2-(cyclopropylamino)-6-methyl-5-[4-(2-methylpropyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 91228631
(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
CID 90369013
(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-5-[4-[(1R,2S,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxycyclopentyl]oxy-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]-5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfonylmethyl]cyclopentane-1,2-diol
CID 88917019
2-[[5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexane-1,2,6-triol
CID 91284373
5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-(1,1-difluoroethyl)cyclopentyl]-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 123182018
2-N-cyclobutyl-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine
CID 123478850
(5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol
CID 162589522
(1S,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143945884
6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidine-2,4-diamine
CID 123509135
1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
CID 123320809

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine (CID 123417334) is 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine is CCc1nccc2sc(-c3c(C)nc(NCC(C)(C)C)nc3NC3CCC(CS(=O)(=O)c4ccc(F)c(C)c4)C3)nc12.
What is the InChIKey of 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is OSJHNEREKLQQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O2S2/c1-7-24-27-25(12-13-33-24)41-29(37-27)26-19(3)35-30(34-17-31(4,5)6)38-28(26)36-21-9-8-20(15-21)16-42(39,40)22-10-11-23(32)18(2)14-22/h10-14,20-21H,7-9,15-17H2,1-6H3,(H2,34,35,36,38).
What are the key properties of 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine?
2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 610.83 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,2-dimethylpropyl)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-[3-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 123417334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).