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

C27H29F3N6O5S — CID 90366315

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](C)Nc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C27H29F3N6O5S/c1-12(16-5-4-15(9-19(16)40-3)41-27(28,29)30)32-26-33-13(2)21(25-35-18-10-31-7-6-20(18)42-25)24(36-26)34-17-8-14(11-37)22(38)23(17)39/h4-7,9-10,12,14,17,22-23,37-39H,8,11H2,1-3H3,(H2,32,33,34,36)/t12-,14-,17-,22-,23+/m1/s1
InChIKeyLKHIEOCQGVQDCY-YEDPTJKNSA-N
MW606.63 g/mol
LogP4.05
Rot. Bonds9

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90366315) has the molecular formula C27H29F3N6O5S and a molecular weight of 606.63 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-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,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID90366315
Molecular FormulaC27H29F3N6O5S
Molecular Weight606.63 g/mol
Exact Mass606.19
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](C)Nc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C27H29F3N6O5S/c1-12(16-5-4-15(9-19(16)40-3)41-27(28,29)30)32-26-33-13(2)21(25-35-18-10-31-7-6-20(18)42-25)24(36-26)34-17-8-14(11-37)22(38)23(17)39/h4-7,9-10,12,14,17,22-23,37-39H,8,11H2,1-3H3,(H2,32,33,34,36)/t12-,14-,17-,22-,23+/m1/s1
InChIKeyLKHIEOCQGVQDCY-YEDPTJKNSA-N
XLogP4.05
TPSA154.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-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,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90366315) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-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,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-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,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is COc1cc(OC(F)(F)F)ccc1[C@@H](C)Nc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is LKHIEOCQGVQDCY-YEDPTJKNSA-N. The full InChI is InChI=1S/C27H29F3N6O5S/c1-12(16-5-4-15(9-19(16)40-3)41-27(28,29)30)32-26-33-13(2)21(25-35-18-10-31-7-6-20(18)42-25)24(36-26)34-17-8-14(11-37)22(38)23(17)39/h4-7,9-10,12,14,17,22-23,37-39H,8,11H2,1-3H3,(H2,32,33,34,36)/t12-,14-,17-,22-,23+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 606.63 g/mol, XLogP of 4.05, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 90366315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).