(1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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

C26H27F3N6O3S — CID 58570508

IUPAC(1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2CC[C@@H](O)[C@@]2(C)O)c1-c1nc2cnccc2s1
InChIInChI=1S/C26H27F3N6O3S/c1-13(15-4-6-16(7-5-15)38-26(27,28)29)31-24-32-14(2)21(23-33-17-12-30-11-10-18(17)39-23)22(35-24)34-19-8-9-20(36)25(19,3)37/h4-7,10-13,19-20,36-37H,8-9H2,1-3H3,(H2,31,32,34,35)/t13-,19-,20-,25+/m1/s1
InChIKeyGCUHLVZYHPYKJV-DCTISGRASA-N
MW560.60 g/mol
LogP5.21
Rot. Bonds7

About (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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

(1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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 (PubChem CID 58570508) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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.

Molecular Properties

Compound Name(1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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
PubChem CID58570508
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Name(1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2CC[C@@H](O)[C@@]2(C)O)c1-c1nc2cnccc2s1
InChIInChI=1S/C26H27F3N6O3S/c1-13(15-4-6-16(7-5-15)38-26(27,28)29)31-24-32-14(2)21(23-33-17-12-30-11-10-18(17)39-23)22(35-24)34-19-8-9-20(36)25(19,3)37/h4-7,10-13,19-20,36-37H,8-9H2,1-3H3,(H2,31,32,34,35)/t13-,19-,20-,25+/m1/s1
InChIKeyGCUHLVZYHPYKJV-DCTISGRASA-N
XLogP5.21
TPSA125.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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?
The IUPAC name of (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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 (CID 58570508) is (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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.
What is the SMILES notation for (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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?
The canonical SMILES for (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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 is Cc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2CC[C@@H](O)[C@@]2(C)O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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?
The InChIKey is GCUHLVZYHPYKJV-DCTISGRASA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-13(15-4-6-16(7-5-15)38-26(27,28)29)31-24-32-14(2)21(23-33-17-12-30-11-10-18(17)39-23)22(35-24)34-19-8-9-20(36)25(19,3)37/h4-7,10-13,19-20,36-37H,8-9H2,1-3H3,(H2,31,32,34,35)/t13-,19-,20-,25+/m1/s1.
What are the key properties of (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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?
(1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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 has a molecular weight of 560.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-1-methyl-5-[[6-methyl-5-([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 is sourced from PubChem (CID 58570508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).