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

C29H32F3N5O5S2 — CID 157022308

IUPAC(1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol
SMILESCOc1nc(N(C)[C@H]2C[C@@H](NCc3ccc(-c4cnc(S(C)(=O)=O)c(OC)c4)cc3)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C29H32F3N5O5S2/c1-37(25-21-12-20(13-29(30,31)32)43-26(21)36-28(35-25)42-3)22-10-19(11-23(22)38)33-14-16-5-7-17(8-6-16)18-9-24(41-2)27(34-15-18)44(4,39)40/h5-9,12,15,19,22-23,33,38H,10-11,13-14H2,1-4H3/t19-,22+,23-/m1/s1
InChIKeyPWEQEEOWQADXIN-WTIAFYNJSA-N
MW651.73 g/mol
LogP4.40
Rot. Bonds10

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

(1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol (PubChem CID 157022308) has the molecular formula C29H32F3N5O5S2 and a molecular weight of 651.73 g/mol. Its IUPAC name is (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol
PubChem CID157022308
Molecular FormulaC29H32F3N5O5S2
Molecular Weight651.73 g/mol
Exact Mass651.18
IUPAC Name(1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol
SMILESCOc1nc(N(C)[C@H]2C[C@@H](NCc3ccc(-c4cnc(S(C)(=O)=O)c(OC)c4)cc3)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C29H32F3N5O5S2/c1-37(25-21-12-20(13-29(30,31)32)43-26(21)36-28(35-25)42-3)22-10-19(11-23(22)38)33-14-16-5-7-17(8-6-16)18-9-24(41-2)27(34-15-18)44(4,39)40/h5-9,12,15,19,22-23,33,38H,10-11,13-14H2,1-4H3/t19-,22+,23-/m1/s1
InChIKeyPWEQEEOWQADXIN-WTIAFYNJSA-N
XLogP4.40
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol?
The IUPAC name of (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol (CID 157022308) is (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol?
The canonical SMILES for (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol is COc1nc(N(C)[C@H]2C[C@@H](NCc3ccc(-c4cnc(S(C)(=O)=O)c(OC)c4)cc3)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol?
The InChIKey is PWEQEEOWQADXIN-WTIAFYNJSA-N. The full InChI is InChI=1S/C29H32F3N5O5S2/c1-37(25-21-12-20(13-29(30,31)32)43-26(21)36-28(35-25)42-3)22-10-19(11-23(22)38)33-14-16-5-7-17(8-6-16)18-9-24(41-2)27(34-15-18)44(4,39)40/h5-9,12,15,19,22-23,33,38H,10-11,13-14H2,1-4H3/t19-,22+,23-/m1/s1.
What are the key properties of (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol?
(1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol has a molecular weight of 651.73 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[[4-(5-methoxy-6-methylsulfonyl-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol is sourced from PubChem (CID 157022308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).