(1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol

C15H18ClF3N4OS — CID 146669572

IUPAC(1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol
SMILESCN[C@H]1C[C@@H](O)[C@@H](N(C)c2nc(Cl)nc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C15H18ClF3N4OS/c1-20-7-3-10(11(24)4-7)23(2)12-9-5-8(6-15(17,18)19)25-13(9)22-14(16)21-12/h5,7,10-11,20,24H,3-4,6H2,1-2H3/t7-,10+,11-/m1/s1
InChIKeyNDGJMSULIFXMOZ-PPKCKEKNSA-N
MW394.85 g/mol
LogP3.00
Rot. Bonds4

About (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol

(1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol (PubChem CID 146669572) has the molecular formula C15H18ClF3N4OS and a molecular weight of 394.85 g/mol. Its IUPAC name is (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol
PubChem CID146669572
Molecular FormulaC15H18ClF3N4OS
Molecular Weight394.85 g/mol
Exact Mass394.08
IUPAC Name(1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol
SMILESCN[C@H]1C[C@@H](O)[C@@H](N(C)c2nc(Cl)nc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C15H18ClF3N4OS/c1-20-7-3-10(11(24)4-7)23(2)12-9-5-8(6-15(17,18)19)25-13(9)22-14(16)21-12/h5,7,10-11,20,24H,3-4,6H2,1-2H3/t7-,10+,11-/m1/s1
InChIKeyNDGJMSULIFXMOZ-PPKCKEKNSA-N
XLogP3.00
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol?
The IUPAC name of (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol (CID 146669572) is (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol?
The canonical SMILES for (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol is CN[C@H]1C[C@@H](O)[C@@H](N(C)c2nc(Cl)nc3sc(CC(F)(F)F)cc23)C1.
What is the InChIKey of (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol?
The InChIKey is NDGJMSULIFXMOZ-PPKCKEKNSA-N. The full InChI is InChI=1S/C15H18ClF3N4OS/c1-20-7-3-10(11(24)4-7)23(2)12-9-5-8(6-15(17,18)19)25-13(9)22-14(16)21-12/h5,7,10-11,20,24H,3-4,6H2,1-2H3/t7-,10+,11-/m1/s1.
What are the key properties of (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol?
(1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol has a molecular weight of 394.85 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol is sourced from PubChem (CID 146669572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).