(1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride

C28H31ClF3N5O2S — CID 157022379

IUPAC(1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride
SMILESCOc1cc(-c2ccc(CN[C@H]3C[C@@H](O)[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)cnc1C.Cl
InChIInChI=1S/C28H30F3N5O2S.ClH/c1-16-25(38-3)8-19(14-32-16)18-6-4-17(5-7-18)13-33-20-9-23(24(37)10-20)36(2)26-22-11-21(12-28(29,30)31)39-27(22)35-15-34-26;/h4-8,11,14-15,20,23-24,33,37H,9-10,12-13H2,1-3H3;1H/t20-,23+,24-;/m1./s1
InChIKeyIYXQLLJAKAKQDR-HGSHJSECSA-N
MW594.10 g/mol
LogP5.71
Rot. Bonds8

About (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride

(1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride (PubChem CID 157022379) has the molecular formula C28H31ClF3N5O2S and a molecular weight of 594.10 g/mol. Its IUPAC name is (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride
PubChem CID157022379
Molecular FormulaC28H31ClF3N5O2S
Molecular Weight594.10 g/mol
Exact Mass593.18
IUPAC Name(1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride
SMILESCOc1cc(-c2ccc(CN[C@H]3C[C@@H](O)[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)cnc1C.Cl
InChIInChI=1S/C28H30F3N5O2S.ClH/c1-16-25(38-3)8-19(14-32-16)18-6-4-17(5-7-18)13-33-20-9-23(24(37)10-20)36(2)26-22-11-21(12-28(29,30)31)39-27(22)35-15-34-26;/h4-8,11,14-15,20,23-24,33,37H,9-10,12-13H2,1-3H3;1H/t20-,23+,24-;/m1./s1
InChIKeyIYXQLLJAKAKQDR-HGSHJSECSA-N
XLogP5.71
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.10
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride?
The IUPAC name of (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride (CID 157022379) is (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride.
What is the SMILES notation for (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride?
The canonical SMILES for (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride is COc1cc(-c2ccc(CN[C@H]3C[C@@H](O)[C@@H](N(C)c4ncnc5sc(CC(F)(F)F)cc45)C3)cc2)cnc1C.Cl.
What is the InChIKey of (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride?
The InChIKey is IYXQLLJAKAKQDR-HGSHJSECSA-N. The full InChI is InChI=1S/C28H30F3N5O2S.ClH/c1-16-25(38-3)8-19(14-32-16)18-6-4-17(5-7-18)13-33-20-9-23(24(37)10-20)36(2)26-22-11-21(12-28(29,30)31)39-27(22)35-15-34-26;/h4-8,11,14-15,20,23-24,33,37H,9-10,12-13H2,1-3H3;1H/t20-,23+,24-;/m1./s1.
What are the key properties of (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride?
(1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride has a molecular weight of 594.10 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[[4-(5-methoxy-6-methyl-3-pyridinyl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol;hydrochloride is sourced from PubChem (CID 157022379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).