1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone

C18H15F3N4O2S — CID 59647097

IUPAC1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N
InChIInChI=1S/C18H15F3N4O2S/c1-7(26)15-13(22)12-14(8-2-5-10(11(27)6-8)18(19,20)21)24-17(23-9-3-4-9)25-16(12)28-15/h2,5-6,9,27H,3-4,22H2,1H3,(H,23,24,25)
InChIKeyNKQRDECNXALARG-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.44
Rot. Bonds4

About 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647097) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647097
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N
InChIInChI=1S/C18H15F3N4O2S/c1-7(26)15-13(22)12-14(8-2-5-10(11(27)6-8)18(19,20)21)24-17(23-9-3-4-9)25-16(12)28-15/h2,5-6,9,27H,3-4,22H2,1H3,(H,23,24,25)
InChIKeyNKQRDECNXALARG-UHFFFAOYSA-N
XLogP4.44
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647097) is 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is NKQRDECNXALARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-7(26)15-13(22)12-14(8-2-5-10(11(27)6-8)18(19,20)21)24-17(23-9-3-4-9)25-16(12)28-15/h2,5-6,9,27H,3-4,22H2,1H3,(H,23,24,25).
What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 408.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).