(1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

C28H26ClF3N6OS — CID 157022261

IUPAC(1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NCc2ccc(-c3cnc(Cl)c4cc[nH]c34)cc2)C[C@H]1O
InChIInChI=1S/C28H26ClF3N6OS/c1-38(26-20-10-18(11-28(30,31)32)40-27(20)37-14-36-26)22-8-17(9-23(22)39)34-12-15-2-4-16(5-3-15)21-13-35-25(29)19-6-7-33-24(19)21/h2-7,10,13-14,17,22-23,33-34,39H,8-9,11-12H2,1H3/t17-,22+,23-/m1/s1
InChIKeyGEYVHBNTMASRPB-MQNAVGNWSA-N
MW587.07 g/mol
LogP6.11
Rot. Bonds7

About (1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

(1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 157022261) has the molecular formula C28H26ClF3N6OS and a molecular weight of 587.07 g/mol. Its IUPAC name is (1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-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-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID157022261
Molecular FormulaC28H26ClF3N6OS
Molecular Weight587.07 g/mol
Exact Mass586.15
IUPAC Name(1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NCc2ccc(-c3cnc(Cl)c4cc[nH]c34)cc2)C[C@H]1O
InChIInChI=1S/C28H26ClF3N6OS/c1-38(26-20-10-18(11-28(30,31)32)40-27(20)37-14-36-26)22-8-17(9-23(22)39)34-12-15-2-4-16(5-3-15)21-13-35-25(29)19-6-7-33-24(19)21/h2-7,10,13-14,17,22-23,33-34,39H,8-9,11-12H2,1H3/t17-,22+,23-/m1/s1
InChIKeyGEYVHBNTMASRPB-MQNAVGNWSA-N
XLogP6.11
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.07
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-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-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-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-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 157022261) is (1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-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-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-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-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NCc2ccc(-c3cnc(Cl)c4cc[nH]c34)cc2)C[C@H]1O.
What is the InChIKey of (1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is GEYVHBNTMASRPB-MQNAVGNWSA-N. The full InChI is InChI=1S/C28H26ClF3N6OS/c1-38(26-20-10-18(11-28(30,31)32)40-27(20)37-14-36-26)22-8-17(9-23(22)39)34-12-15-2-4-16(5-3-15)21-13-35-25(29)19-6-7-33-24(19)21/h2-7,10,13-14,17,22-23,33-34,39H,8-9,11-12H2,1H3/t17-,22+,23-/m1/s1.
What are the key properties of (1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?
(1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 587.07 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[[4-(4-chloro-1H-pyrrolo[3,2-c]pyridin-7-yl)phenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 157022261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).