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

C23H16ClFN6OS — CID 172831943

IUPAC4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESNc1nc(C(=O)Nc2cc3ccccc3c(CNc3cc(Cl)ccc3F)n2)nc2ccsc12
InChIInChI=1S/C23H16ClFN6OS/c24-13-5-6-15(25)17(10-13)27-11-18-14-4-2-1-3-12(14)9-19(28-18)30-23(32)22-29-16-7-8-33-20(16)21(26)31-22/h1-10,27H,11H2,(H2,26,29,31)(H,28,30,32)
InChIKeyVQAJIERRPLVMLL-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.48
Rot. Bonds5

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

4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide (PubChem CID 172831943) has the molecular formula C23H16ClFN6OS and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
PubChem CID172831943
Molecular FormulaC23H16ClFN6OS
Molecular Weight478.94 g/mol
Exact Mass478.08
IUPAC Name4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESNc1nc(C(=O)Nc2cc3ccccc3c(CNc3cc(Cl)ccc3F)n2)nc2ccsc12
InChIInChI=1S/C23H16ClFN6OS/c24-13-5-6-15(25)17(10-13)27-11-18-14-4-2-1-3-12(14)9-19(28-18)30-23(32)22-29-16-7-8-33-20(16)21(26)31-22/h1-10,27H,11H2,(H2,26,29,31)(H,28,30,32)
InChIKeyVQAJIERRPLVMLL-UHFFFAOYSA-N
XLogP5.48
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
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-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide (CID 172831943) is 4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide is Nc1nc(C(=O)Nc2cc3ccccc3c(CNc3cc(Cl)ccc3F)n2)nc2ccsc12.
What is the InChIKey of 4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is VQAJIERRPLVMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6OS/c24-13-5-6-15(25)17(10-13)27-11-18-14-4-2-1-3-12(14)9-19(28-18)30-23(32)22-29-16-7-8-33-20(16)21(26)31-22/h1-10,27H,11H2,(H2,26,29,31)(H,28,30,32).
What are the key properties of 4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
4-amino-N-[1-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 5.48, 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-[(5-chloro-2-fluoroanilino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 172831943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).