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

C24H20N6O2S — CID 71602593

IUPAC4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(Nc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1
InChIInChI=1S/C24H20N6O2S/c1-13-3-8-17-16(9-10-26-23(17)29-14-4-6-15(32-2)7-5-14)19(13)30-24(31)18-11-33-21-20(18)27-12-28-22(21)25/h3-12H,1-2H3,(H,26,29)(H,30,31)(H2,25,27,28)
InChIKeyLBYZLOWPJLYEGX-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.13
Rot. Bonds5

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

4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71602593) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71602593
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(Nc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1
InChIInChI=1S/C24H20N6O2S/c1-13-3-8-17-16(9-10-26-23(17)29-14-4-6-15(32-2)7-5-14)19(13)30-24(31)18-11-33-21-20(18)27-12-28-22(21)25/h3-12H,1-2H3,(H,26,29)(H,30,31)(H2,25,27,28)
InChIKeyLBYZLOWPJLYEGX-UHFFFAOYSA-N
XLogP5.13
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 71602593) is 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is COc1ccc(Nc2nccc3c(NC(=O)c4csc5c(N)ncnc45)c(C)ccc23)cc1.
What is the InChIKey of 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is LBYZLOWPJLYEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-13-3-8-17-16(9-10-26-23(17)29-14-4-6-15(32-2)7-5-14)19(13)30-24(31)18-11-33-21-20(18)27-12-28-22(21)25/h3-12H,1-2H3,(H,26,29)(H,30,31)(H2,25,27,28).
What are the key properties of 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-methoxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71602593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).