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

C19H17F3N4O2S — CID 59647282

IUPAC1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O2S/c1-8(27)16-14(23)13-15(25-18(24-10-4-5-10)26-17(13)29-16)9-3-6-11(19(20,21)22)12(7-9)28-2/h3,6-7,10H,4-5,23H2,1-2H3,(H,24,25,26)
InChIKeyWHNKXECYTBOQBV-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.74
Rot. Bonds5

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

1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647282) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647282
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O2S/c1-8(27)16-14(23)13-15(25-18(24-10-4-5-10)26-17(13)29-16)9-3-6-11(19(20,21)22)12(7-9)28-2/h3,6-7,10H,4-5,23H2,1-2H3,(H,24,25,26)
InChIKeyWHNKXECYTBOQBV-UHFFFAOYSA-N
XLogP4.74
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647282) is 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is COc1cc(-c2nc(NC3CC3)nc3sc(C(C)=O)c(N)c23)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is WHNKXECYTBOQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-8(27)16-14(23)13-15(25-18(24-10-4-5-10)26-17(13)29-16)9-3-6-11(19(20,21)22)12(7-9)28-2/h3,6-7,10H,4-5,23H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 422.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(cyclopropylamino)-4-[3-methoxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).