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

C21H28N6O2S2 — CID 123509135

IUPAC6-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
SMILESCc1nc(N)nc(NC2CCC(C(C)(C)S(C)(=O)=O)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C21H28N6O2S2/c1-11-16(19-26-17-12(2)23-9-8-15(17)30-19)18(27-20(22)24-11)25-14-7-6-13(10-14)21(3,4)31(5,28)29/h8-9,13-14H,6-7,10H2,1-5H3,(H3,22,24,25,27)
InChIKeyWCBIYUWYIKOSBB-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.75
Rot. Bonds5

About 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

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 (PubChem CID 123509135) has the molecular formula C21H28N6O2S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID123509135
Molecular FormulaC21H28N6O2S2
Molecular Weight460.63 g/mol
Exact Mass460.17
IUPAC Name6-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
SMILESCc1nc(N)nc(NC2CCC(C(C)(C)S(C)(=O)=O)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C21H28N6O2S2/c1-11-16(19-26-17-12(2)23-9-8-15(17)30-19)18(27-20(22)24-11)25-14-7-6-13(10-14)21(3,4)31(5,28)29/h8-9,13-14H,6-7,10H2,1-5H3,(H3,22,24,25,27)
InChIKeyWCBIYUWYIKOSBB-UHFFFAOYSA-N
XLogP3.75
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-N-(2-methoxyethyl)-6-methyl-4-N-[3-(2-methylsulfonylpropan-2-yl)cyclopentyl]pyrimidine-2,4-diamine
CID 123268425
2-[3-[[2-(1-tert-butylsulfanylpropan-2-ylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol
CID 123369062
(1R,2S,3R,5R)-3-[[2-amino-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46176356
N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]methanesulfonamide
CID 90366419
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-[3-[[2-[(3-methoxyoxolan-3-yl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]propan-2-ol
CID 123508965
2-N-(1-methoxypropan-2-yl)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-N-(3-propan-2-ylcyclopentyl)pyrimidine-2,4-diamine
CID 123439607
methyl N-[2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-yl]carbamate
CID 90366422
[4-[[2-amino-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-morpholin-4-ylmethanone
CID 77446756
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N)nc(NC2CCC(C(C)(C)S(C)(=O)=O)C2)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of 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?
The InChIKey is WCBIYUWYIKOSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S2/c1-11-16(19-26-17-12(2)23-9-8-15(17)30-19)18(27-20(22)24-11)25-14-7-6-13(10-14)21(3,4)31(5,28)29/h8-9,13-14H,6-7,10H2,1-5H3,(H3,22,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 460.63 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123509135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).