4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C25H16F3N5O2S — CID 169080319

IUPAC4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C25H16F3N5O2S/c1-12-2-7-15-16(18(12)33-24(35)17-10-36-22-20(17)31-11-32-23(22)29)8-9-30-19(15)21(34)13-3-5-14(6-4-13)25(26,27)28/h2-11H,1H3,(H,33,35)(H2,29,31,32)
InChIKeySGNWMRVUAGPPFK-UHFFFAOYSA-N
MW507.50 g/mol
LogP5.63
Rot. Bonds4

About 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 169080319) has the molecular formula C25H16F3N5O2S and a molecular weight of 507.50 g/mol. Its IUPAC name is 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID169080319
Molecular FormulaC25H16F3N5O2S
Molecular Weight507.50 g/mol
Exact Mass507.10
IUPAC Name4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C25H16F3N5O2S/c1-12-2-7-15-16(18(12)33-24(35)17-10-36-22-20(17)31-11-32-23(22)29)8-9-30-19(15)21(34)13-3-5-14(6-4-13)25(26,27)28/h2-11H,1H3,(H,33,35)(H2,29,31,32)
InChIKeySGNWMRVUAGPPFK-UHFFFAOYSA-N
XLogP5.63
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 169080319) is 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is SGNWMRVUAGPPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O2S/c1-12-2-7-15-16(18(12)33-24(35)17-10-36-22-20(17)31-11-32-23(22)29)8-9-30-19(15)21(34)13-3-5-14(6-4-13)25(26,27)28/h2-11H,1H3,(H,33,35)(H2,29,31,32).
What are the key properties of 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 169080319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).