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

C27H30ClF3N6O4S — CID 70690989

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.Cl
InChIInChI=1S/C27H29F3N6O4S.ClH/c1-12(15-4-6-17(7-5-15)40-27(28,29)30)32-26-33-13(2)20(25-35-21-14(3)31-9-8-19(21)41-25)24(36-26)34-18-10-16(11-37)22(38)23(18)39;/h4-9,12,16,18,22-23,37-39H,10-11H2,1-3H3,(H2,32,33,34,36);1H/t12-,16-,18-,22-,23+;/m1./s1
InChIKeyZOKZMZCQIXQAPY-VCIRFMLSSA-N
MW627.09 g/mol
LogP4.77
Rot. Bonds8

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride (PubChem CID 70690989) has the molecular formula C27H30ClF3N6O4S and a molecular weight of 627.09 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
PubChem CID70690989
Molecular FormulaC27H30ClF3N6O4S
Molecular Weight627.09 g/mol
Exact Mass626.17
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.Cl
InChIInChI=1S/C27H29F3N6O4S.ClH/c1-12(15-4-6-17(7-5-15)40-27(28,29)30)32-26-33-13(2)20(25-35-21-14(3)31-9-8-19(21)41-25)24(36-26)34-18-10-16(11-37)22(38)23(18)39;/h4-9,12,16,18,22-23,37-39H,10-11H2,1-3H3,(H2,32,33,34,36);1H/t12-,16-,18-,22-,23+;/m1./s1
InChIKeyZOKZMZCQIXQAPY-VCIRFMLSSA-N
XLogP4.77
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.09
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride (CID 70690989) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride is Cc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.Cl.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The InChIKey is ZOKZMZCQIXQAPY-VCIRFMLSSA-N. The full InChI is InChI=1S/C27H29F3N6O4S.ClH/c1-12(15-4-6-17(7-5-15)40-27(28,29)30)32-26-33-13(2)20(25-35-21-14(3)31-9-8-19(21)41-25)24(36-26)34-18-10-16(11-37)22(38)23(18)39;/h4-9,12,16,18,22-23,37-39H,10-11H2,1-3H3,(H2,32,33,34,36);1H/t12-,16-,18-,22-,23+;/m1./s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride has a molecular weight of 627.09 g/mol, XLogP of 4.77, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 70690989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).