5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C17H14F3N5O2S — CID 59647181

IUPAC5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)8-4-1-6(5-9(8)26)12-10-11(21)13(14(22)27)28-15(10)25-16(24-12)23-7-2-3-7/h1,4-5,7,26H,2-3,21H2,(H2,22,27)(H,23,24,25)
InChIKeyVXLKOWCLCDLDQP-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.34
Rot. Bonds4

About 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59647181) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59647181
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)8-4-1-6(5-9(8)26)12-10-11(21)13(14(22)27)28-15(10)25-16(24-12)23-7-2-3-7/h1,4-5,7,26H,2-3,21H2,(H2,22,27)(H,23,24,25)
InChIKeyVXLKOWCLCDLDQP-UHFFFAOYSA-N
XLogP3.34
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 59647181) is 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(C(F)(F)F)c(O)c3)c2c1N.
What is the InChIKey of 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VXLKOWCLCDLDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c18-17(19,20)8-4-1-6(5-9(8)26)12-10-11(21)13(14(22)27)28-15(10)25-16(24-12)23-7-2-3-7/h1,4-5,7,26H,2-3,21H2,(H2,22,27)(H,23,24,25).
What are the key properties of 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(cyclopropylamino)-4-[3-hydroxy-4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59647181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).