3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C23H32N6O4S — CID 77446374

IUPAC3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NC(C)C(C)(C)O)nc(NC2CC(CO)C(O)C2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C23H32N6O4S/c1-10-16(21-28-17-11(2)24-7-6-15(17)34-21)20(27-14-8-13(9-30)18(31)19(14)32)29-22(25-10)26-12(3)23(4,5)33/h6-7,12-14,18-19,30-33H,8-9H2,1-5H3,(H2,25,26,27,29)
InChIKeyRFZWATDYLQRRNO-UHFFFAOYSA-N
MW488.61 g/mol
LogP1.85
Rot. Bonds7

About 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 77446374) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID77446374
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NC(C)C(C)(C)O)nc(NC2CC(CO)C(O)C2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C23H32N6O4S/c1-10-16(21-28-17-11(2)24-7-6-15(17)34-21)20(27-14-8-13(9-30)18(31)19(14)32)29-22(25-10)26-12(3)23(4,5)33/h6-7,12-14,18-19,30-33H,8-9H2,1-5H3,(H2,25,26,27,29)
InChIKeyRFZWATDYLQRRNO-UHFFFAOYSA-N
XLogP1.85
TPSA156.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.61
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Related Compounds

(1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]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 90366242
methyl (2R)-2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanoate
CID 122527751
(1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]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 90366197
methyl 2-[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-3-methylbutanoate
CID 90366348
(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
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 58570375
(1R,2S,3R,5R)-3-[[2-[(2,2-dimethylcyclopropyl)methylamino]-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 90366251
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
CID 70690989
(1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]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 122527764
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366241
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 122527721
3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 123142880

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 77446374) is 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NC(C)C(C)(C)O)nc(NC2CC(CO)C(O)C2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is RFZWATDYLQRRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-10-16(21-28-17-11(2)24-7-6-15(17)34-21)20(27-14-8-13(9-30)18(31)19(14)32)29-22(25-10)26-12(3)23(4,5)33/h6-7,12-14,18-19,30-33H,8-9H2,1-5H3,(H2,25,26,27,29).
What are the key properties of 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 488.61 g/mol, XLogP of 1.85, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[[2-[(3-hydroxy-3-methylbutan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 77446374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).