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

C27H27ClF3N5O2S — CID 170942909

IUPAC(1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESCOc1cc(-c2ccc(CN[C@H]3C[C@@H](O)[C@@H](Nc4nc(C)nc5sc(CC(F)(F)F)cc45)C3)cc2)cnc1Cl
InChIInChI=1S/C27H27ClF3N5O2S/c1-14-34-25(20-10-19(11-27(29,30)31)39-26(20)35-14)36-21-8-18(9-22(21)37)32-12-15-3-5-16(6-4-15)17-7-23(38-2)24(28)33-13-17/h3-7,10,13,18,21-22,32,37H,8-9,11-12H2,1-2H3,(H,34,35,36)/t18-,21+,22-/m1/s1
InChIKeyRFRPFJAASRWWQT-BVYCBKJFSA-N
MW578.06 g/mol
LogP5.92
Rot. Bonds8

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

(1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 170942909) has the molecular formula C27H27ClF3N5O2S and a molecular weight of 578.06 g/mol. Its IUPAC name is (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID170942909
Molecular FormulaC27H27ClF3N5O2S
Molecular Weight578.06 g/mol
Exact Mass577.15
IUPAC Name(1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESCOc1cc(-c2ccc(CN[C@H]3C[C@@H](O)[C@@H](Nc4nc(C)nc5sc(CC(F)(F)F)cc45)C3)cc2)cnc1Cl
InChIInChI=1S/C27H27ClF3N5O2S/c1-14-34-25(20-10-19(11-27(29,30)31)39-26(20)35-14)36-21-8-18(9-22(21)37)32-12-15-3-5-16(6-4-15)17-7-23(38-2)24(28)33-13-17/h3-7,10,13,18,21-22,32,37H,8-9,11-12H2,1-2H3,(H,34,35,36)/t18-,21+,22-/m1/s1
InChIKeyRFRPFJAASRWWQT-BVYCBKJFSA-N
XLogP5.92
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.06
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 170942909) is (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is COc1cc(-c2ccc(CN[C@H]3C[C@@H](O)[C@@H](Nc4nc(C)nc5sc(CC(F)(F)F)cc45)C3)cc2)cnc1Cl.
What is the InChIKey of (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is RFRPFJAASRWWQT-BVYCBKJFSA-N. The full InChI is InChI=1S/C27H27ClF3N5O2S/c1-14-34-25(20-10-19(11-27(29,30)31)39-26(20)35-14)36-21-8-18(9-22(21)37)32-12-15-3-5-16(6-4-15)17-7-23(38-2)24(28)33-13-17/h3-7,10,13,18,21-22,32,37H,8-9,11-12H2,1-2H3,(H,34,35,36)/t18-,21+,22-/m1/s1.
What are the key properties of (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
(1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 578.06 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[[4-(6-chloro-5-methoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 170942909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).