(1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride

C28H32ClF3N6O4S — CID 160770449

About (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride

(1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride (PubChem CID 160770449) has the molecular formula C28H32ClF3N6O4S and a molecular weight of 641.12 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride
• PubChem CID: 160770449
• Molecular Formula: C28H32ClF3N6O4S
• Molecular Weight: 641.12 g/mol
• Exact Mass: 640.18
• IUPAC Name: (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride
• SMILES: CO[C@@H]1[C@@H](CO)C[C@@H](Nc2nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)nc(C)c2-c2nc3c(C)nccc3s2)[C@@H]1O.Cl
• InChI: InChI=1S/C28H31F3N6O4S.ClH/c1-13(16-5-7-18(8-6-16)41-28(29,30)31)33-27-34-14(2)21(26-36-22-15(3)32-10-9-20(22)42-26)25(37-27)35-19-11-17(12-38)24(40-4)23(19)39;/h5-10,13,17,19,23-24,38-39H,11-12H2,1-4H3,(H2,33,34,35,37);1H/t13-,17-,19-,23+,24-;/m1./s1
• InChIKey: BIZKDPIUOHYNPO-VRLGRNSVSA-N
• XLogP: 5.43
• TPSA: 134.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.12
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride?

The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride (CID 160770449) is (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride.

What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride?

The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride is CO[C@@H]1[C@@H](CO)C[C@@H](Nc2nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)nc(C)c2-c2nc3c(C)nccc3s2)[C@@H]1O.Cl.

What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride?

The InChIKey is BIZKDPIUOHYNPO-VRLGRNSVSA-N. The full InChI is InChI=1S/C28H31F3N6O4S.ClH/c1-13(16-5-7-18(8-6-16)41-28(29,30)31)33-27-34-14(2)21(26-36-22-15(3)32-10-9-20(22)42-26)25(37-27)35-19-11-17(12-38)24(40-4)23(19)39;/h5-10,13,17,19,23-24,38-39H,11-12H2,1-4H3,(H2,33,34,35,37);1H/t13-,17-,19-,23+,24-;/m1./s1.

What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride?

(1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride has a molecular weight of 641.12 g/mol, XLogP of 5.43, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-2-methoxy-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]cyclopentan-1-ol;hydrochloride is sourced from PubChem (CID 160770449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).