(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

C30H34F3N7O4S — CID 162589504

IUPAC(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
SMILESCc1nc(NCC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)nc(N[C@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C30H34F3N7O4S/c1-17-24(27-37-22-15-34-11-7-23(22)45-27)26(39-29(43)10-6-19(16-41)25(29)42)38-28(36-17)35-14-18-8-12-40(13-9-18)20-2-4-21(5-3-20)44-30(31,32)33/h2-5,7,11,15,18-19,25,41-43H,6,8-10,12-14,16H2,1H3,(H2,35,36,38,39)/t19-,25-,29+/m1/s1
InChIKeyHNIYBHOBNGBFII-PQDREZMGSA-N
MW645.71 g/mol
LogP4.55
Rot. Bonds9

About (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

(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 (PubChem CID 162589504) has the molecular formula C30H34F3N7O4S and a molecular weight of 645.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162589504
Molecular FormulaC30H34F3N7O4S
Molecular Weight645.71 g/mol
Exact Mass645.23
IUPAC Name(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
SMILESCc1nc(NCC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)nc(N[C@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C30H34F3N7O4S/c1-17-24(27-37-22-15-34-11-7-23(22)45-27)26(39-29(43)10-6-19(16-41)25(29)42)38-28(36-17)35-14-18-8-12-40(13-9-18)20-2-4-21(5-3-20)44-30(31,32)33/h2-5,7,11,15,18-19,25,41-43H,6,8-10,12-14,16H2,1H3,(H2,35,36,38,39)/t19-,25-,29+/m1/s1
InChIKeyHNIYBHOBNGBFII-PQDREZMGSA-N
XLogP4.55
TPSA148.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.71
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123357121
(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
(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
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)-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
(1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946364
1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90696180
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366261
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
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-[[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
1-[(1R,3S)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]cyclopentyl]ethanol
CID 70919509

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(NCC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)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-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?
The InChIKey is HNIYBHOBNGBFII-PQDREZMGSA-N. The full InChI is InChI=1S/C30H34F3N7O4S/c1-17-24(27-37-22-15-34-11-7-23(22)45-27)26(39-29(43)10-6-19(16-41)25(29)42)38-28(36-17)35-14-18-8-12-40(13-9-18)20-2-4-21(5-3-20)44-30(31,32)33/h2-5,7,11,15,18-19,25,41-43H,6,8-10,12-14,16H2,1H3,(H2,35,36,38,39)/t19-,25-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.71 g/mol, XLogP of 4.55, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162589504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).