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

C25H18F3N5O2S — CID 167052650

IUPAC4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(O)c3cccc(C(F)(F)F)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C25H18F3N5O2S/c1-12-5-6-15-16(18(12)33-24(35)17-10-36-22-20(17)31-11-32-23(22)29)7-8-30-19(15)21(34)13-3-2-4-14(9-13)25(26,27)28/h2-11,21,34H,1H3,(H,33,35)(H2,29,31,32)
InChIKeyOQYICUCPIYMDHT-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.48
Rot. Bonds4

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

4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 167052650) has the molecular formula C25H18F3N5O2S and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID167052650
Molecular FormulaC25H18F3N5O2S
Molecular Weight509.51 g/mol
Exact Mass509.11
IUPAC Name4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(C(O)c3cccc(C(F)(F)F)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C25H18F3N5O2S/c1-12-5-6-15-16(18(12)33-24(35)17-10-36-22-20(17)31-11-32-23(22)29)7-8-30-19(15)21(34)13-3-2-4-14(9-13)25(26,27)28/h2-11,21,34H,1H3,(H,33,35)(H2,29,31,32)
InChIKeyOQYICUCPIYMDHT-UHFFFAOYSA-N
XLogP5.48
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 167052650) is 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(C(O)c3cccc(C(F)(F)F)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is OQYICUCPIYMDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2S/c1-12-5-6-15-16(18(12)33-24(35)17-10-36-22-20(17)31-11-32-23(22)29)7-8-30-19(15)21(34)13-3-2-4-14(9-13)25(26,27)28/h2-11,21,34H,1H3,(H,33,35)(H2,29,31,32).
What are the key properties of 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 509.51 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 167052650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).