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

C29H31F3N6O4S — CID 90365986

IUPAC(1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nccc2sc(-c3c(N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)nc(N[C@H](C)c4ccc(OC(F)(F)F)cc4)nc3C3CC3)nc12
InChIInChI=1S/C29H31F3N6O4S/c1-13(15-5-7-18(8-6-15)42-29(30,31)32)34-28-37-23(16-3-4-16)21(27-36-22-14(2)33-10-9-20(22)43-27)26(38-28)35-19-11-17(12-39)24(40)25(19)41/h5-10,13,16-17,19,24-25,39-41H,3-4,11-12H2,1-2H3,(H2,34,35,37,38)/t13-,17-,19-,24-,25+/m1/s1
InChIKeyJICAYGRHIUOIHN-MFKCSZRDSA-N
MW616.67 g/mol
LogP4.92
Rot. Bonds9

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

(1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90365986) has the molecular formula C29H31F3N6O4S and a molecular weight of 616.67 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90365986
Molecular FormulaC29H31F3N6O4S
Molecular Weight616.67 g/mol
Exact Mass616.21
IUPAC Name(1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nccc2sc(-c3c(N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)nc(N[C@H](C)c4ccc(OC(F)(F)F)cc4)nc3C3CC3)nc12
InChIInChI=1S/C29H31F3N6O4S/c1-13(15-5-7-18(8-6-15)42-29(30,31)32)34-28-37-23(16-3-4-16)21(27-36-22-14(2)33-10-9-20(22)43-27)26(38-28)35-19-11-17(12-39)24(40)25(19)41/h5-10,13,16-17,19,24-25,39-41H,3-4,11-12H2,1-2H3,(H2,34,35,37,38)/t13-,17-,19-,24-,25+/m1/s1
InChIKeyJICAYGRHIUOIHN-MFKCSZRDSA-N
XLogP4.92
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90365986) is (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nccc2sc(-c3c(N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O)nc(N[C@H](C)c4ccc(OC(F)(F)F)cc4)nc3C3CC3)nc12.
What is the InChIKey of (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is JICAYGRHIUOIHN-MFKCSZRDSA-N. The full InChI is InChI=1S/C29H31F3N6O4S/c1-13(15-5-7-18(8-6-15)42-29(30,31)32)34-28-37-23(16-3-4-16)21(27-36-22-14(2)33-10-9-20(22)43-27)26(38-28)35-19-11-17(12-39)24(40)25(19)41/h5-10,13,16-17,19,24-25,39-41H,3-4,11-12H2,1-2H3,(H2,34,35,37,38)/t13-,17-,19-,24-,25+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 616.67 g/mol, XLogP of 4.92, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[6-cyclopropyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90365986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).