(1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C23H27F3N6O3S — CID 90366153

IUPAC(1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CCC3)nccc2s1
InChIInChI=1S/C23H27F3N6O3S/c1-10-15(21-31-17-14(36-21)5-6-27-16(17)11-3-2-4-11)20(32-22(29-10)28-9-23(24,25)26)30-13-7-12(8-33)18(34)19(13)35/h5-6,11-13,18-19,33-35H,2-4,7-9H2,1H3,(H2,28,29,30,32)/t12-,13-,18-,19+/m1/s1
InChIKeyOOHPSHVRBLMQRU-YJZQOORCSA-N
MW524.57 g/mol
LogP3.21
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90366153) has the molecular formula C23H27F3N6O3S and a molecular weight of 524.57 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90366153
Molecular FormulaC23H27F3N6O3S
Molecular Weight524.57 g/mol
Exact Mass524.18
IUPAC Name(1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CCC3)nccc2s1
InChIInChI=1S/C23H27F3N6O3S/c1-10-15(21-31-17-14(36-21)5-6-27-16(17)11-3-2-4-11)20(32-22(29-10)28-9-23(24,25)26)30-13-7-12(8-33)18(34)19(13)35/h5-6,11-13,18-19,33-35H,2-4,7-9H2,1H3,(H2,28,29,30,32)/t12-,13-,18-,19+/m1/s1
InChIKeyOOHPSHVRBLMQRU-YJZQOORCSA-N
XLogP3.21
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(1R,2S,3R,5R)-3-[[5-[4-[2-[(1S,2R,3R,5R)-5-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-hydroxy-3-(hydroxymethyl)cyclopentyl]oxyethyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 88917017
(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
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90366453
(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,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 53374492
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366245
3-(hydroxymethyl)-5-[[5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 76833127
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
CID 70693120
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[(2-phenylcyclopropyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90366196
(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
(1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol
CID 90365962

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90366153) is (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CCC3)nccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is OOHPSHVRBLMQRU-YJZQOORCSA-N. The full InChI is InChI=1S/C23H27F3N6O3S/c1-10-15(21-31-17-14(36-21)5-6-27-16(17)11-3-2-4-11)20(32-22(29-10)28-9-23(24,25)26)30-13-7-12(8-33)18(34)19(13)35/h5-6,11-13,18-19,33-35H,2-4,7-9H2,1H3,(H2,28,29,30,32)/t12-,13-,18-,19+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 524.57 g/mol, XLogP of 3.21, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(4-cyclobutyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).