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

C23H17ClN6OS — CID 71622578

IUPAC4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C23H17ClN6OS/c1-12-2-7-16-15(8-9-26-22(16)29-14-5-3-13(24)4-6-14)18(12)30-23(31)17-10-32-20-19(17)27-11-28-21(20)25/h2-11H,1H3,(H,26,29)(H,30,31)(H2,25,27,28)
InChIKeyFHPTWZJZWOYCKG-UHFFFAOYSA-N
MW460.95 g/mol
LogP5.78
Rot. Bonds4

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

4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71622578) has the molecular formula C23H17ClN6OS and a molecular weight of 460.95 g/mol. Its IUPAC name is 4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71622578
Molecular FormulaC23H17ClN6OS
Molecular Weight460.95 g/mol
Exact Mass460.09
IUPAC Name4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C23H17ClN6OS/c1-12-2-7-16-15(8-9-26-22(16)29-14-5-3-13(24)4-6-14)18(12)30-23(31)17-10-32-20-19(17)27-11-28-21(20)25/h2-11H,1H3,(H,26,29)(H,30,31)(H2,25,27,28)
InChIKeyFHPTWZJZWOYCKG-UHFFFAOYSA-N
XLogP5.78
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 55.78
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-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 71622578) is 4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FHPTWZJZWOYCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6OS/c1-12-2-7-16-15(8-9-26-22(16)29-14-5-3-13(24)4-6-14)18(12)30-23(31)17-10-32-20-19(17)27-11-28-21(20)25/h2-11H,1H3,(H,26,29)(H,30,31)(H2,25,27,28).
What are the key properties of 4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 460.95 g/mol, XLogP of 5.78, 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-(4-chloroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71622578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).