4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide

C23H17ClN6OS — CID 172736889

IUPAC4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESNc1nc(C(=O)Nc2cc3ccccc3c(CNc3cccc(Cl)c3)n2)nc2ccsc12
InChIInChI=1S/C23H17ClN6OS/c24-14-5-3-6-15(11-14)26-12-18-16-7-2-1-4-13(16)10-19(27-18)29-23(31)22-28-17-8-9-32-20(17)21(25)30-22/h1-11,26H,12H2,(H2,25,28,30)(H,27,29,31)
InChIKeyIOGNYNYSPJSHHS-UHFFFAOYSA-N
MW460.95 g/mol
LogP5.34
Rot. Bonds5

About 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide

4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide (PubChem CID 172736889) has the molecular formula C23H17ClN6OS and a molecular weight of 460.95 g/mol. Its IUPAC name is 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
PubChem CID172736889
Molecular FormulaC23H17ClN6OS
Molecular Weight460.95 g/mol
Exact Mass460.09
IUPAC Name4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESNc1nc(C(=O)Nc2cc3ccccc3c(CNc3cccc(Cl)c3)n2)nc2ccsc12
InChIInChI=1S/C23H17ClN6OS/c24-14-5-3-6-15(11-14)26-12-18-16-7-2-1-4-13(16)10-19(27-18)29-23(31)22-28-17-8-9-32-20(17)21(25)30-22/h1-11,26H,12H2,(H2,25,28,30)(H,27,29,31)
InChIKeyIOGNYNYSPJSHHS-UHFFFAOYSA-N
XLogP5.34
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide with MolForge

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Related Compounds

4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
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CID 109191093

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide (CID 172736889) is 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide is Nc1nc(C(=O)Nc2cc3ccccc3c(CNc3cccc(Cl)c3)n2)nc2ccsc12.
What is the InChIKey of 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is IOGNYNYSPJSHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6OS/c24-14-5-3-6-15(11-14)26-12-18-16-7-2-1-4-13(16)10-19(27-18)29-23(31)22-28-17-8-9-32-20(17)21(25)30-22/h1-11,26H,12H2,(H2,25,28,30)(H,27,29,31).
What are the key properties of 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 460.95 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[(3-chloroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 172736889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).