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

C28H31F3N6O3S — CID 163984577

IUPAC(1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(C)(C)c2cccc(C(F)(F)F)c2)nc(N[C@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C28H31F3N6O3S/c1-15-21(24-35-19-12-32-10-8-20(19)41-24)23(37-27(40)9-7-16(13-38)22(27)39)36-25(34-15)33-14-26(2,3)17-5-4-6-18(11-17)28(29,30)31/h4-6,8,10-12,16,22,38-40H,7,9,13-14H2,1-3H3,(H2,33,34,36,37)/t16-,22-,27+/m1/s1
InChIKeyTVDGNBGZDLFSRZ-NNLLZSKOSA-N
MW588.66 g/mol
LogP4.73
Rot. Bonds8

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

(1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 163984577) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID163984577
Molecular FormulaC28H31F3N6O3S
Molecular Weight588.66 g/mol
Exact Mass588.21
IUPAC Name(1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(C)(C)c2cccc(C(F)(F)F)c2)nc(N[C@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C28H31F3N6O3S/c1-15-21(24-35-19-12-32-10-8-20(19)41-24)23(37-27(40)9-7-16(13-38)22(27)39)36-25(34-15)33-14-26(2,3)17-5-4-6-18(11-17)28(29,30)31/h4-6,8,10-12,16,22,38-40H,7,9,13-14H2,1-3H3,(H2,33,34,36,37)/t16-,22-,27+/m1/s1
InChIKeyTVDGNBGZDLFSRZ-NNLLZSKOSA-N
XLogP4.73
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([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,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 147421247
1-[[2-anilino-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90766082
(1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 162589504
3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123734093
1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91125725
1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91282323
(1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946761
1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91219081
1-[[5-(1,3-benzothiazol-2-yl)-2-[[(3,5-dimethoxyphenyl)-dihydroxymethyl]amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91227729
(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
(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
1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-[(2-methoxyethylamino)methyl]cyclopentane-1,2-diol
CID 90693070

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 163984577) is (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC(C)(C)c2cccc(C(F)(F)F)c2)nc(N[C@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is TVDGNBGZDLFSRZ-NNLLZSKOSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-15-21(24-35-19-12-32-10-8-20(19)41-24)23(37-27(40)9-7-16(13-38)22(27)39)36-25(34-15)33-14-26(2,3)17-5-4-6-18(11-17)28(29,30)31/h4-6,8,10-12,16,22,38-40H,7,9,13-14H2,1-3H3,(H2,33,34,36,37)/t16-,22-,27+/m1/s1.
What are the key properties of (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 588.66 g/mol, XLogP of 4.73, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-2-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 163984577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).