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

C23H16ClFN6OS — CID 71622865

IUPAC4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3ccc(F)c(Cl)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C23H16ClFN6OS/c1-11-2-4-14-13(6-7-27-22(14)30-12-3-5-17(25)16(24)8-12)18(11)31-23(32)15-9-33-20-19(15)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
InChIKeyGNDBDDNLWIOKDN-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.92
Rot. Bonds4

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

4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71622865) has the molecular formula C23H16ClFN6OS and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71622865
Molecular FormulaC23H16ClFN6OS
Molecular Weight478.94 g/mol
Exact Mass478.08
IUPAC Name4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3ccc(F)c(Cl)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C23H16ClFN6OS/c1-11-2-4-14-13(6-7-27-22(14)30-12-3-5-17(25)16(24)8-12)18(11)31-23(32)15-9-33-20-19(15)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
InChIKeyGNDBDDNLWIOKDN-UHFFFAOYSA-N
XLogP5.92
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.92
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-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 71622865) is 4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Nc3ccc(F)c(Cl)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is GNDBDDNLWIOKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6OS/c1-11-2-4-14-13(6-7-27-22(14)30-12-3-5-17(25)16(24)8-12)18(11)31-23(32)15-9-33-20-19(15)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29).
What are the key properties of 4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 5.92, 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-(3-chloro-4-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71622865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).