4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

C26H21FN6O3S — CID 163272125

IUPAC4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cc(S(C)(=O)=O)ccc3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C26H21FN6O3S/c1-14-6-8-17-16(10-11-29-25(17)32-21-12-15(37(2,35)36)7-9-20(21)27)22(14)33-26(34)19-5-3-4-18-23(19)30-13-31-24(18)28/h3-13H,1-2H3,(H,29,32)(H,33,34)(H2,28,30,31)
InChIKeyKCGMTEZJHNAUTD-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.61
Rot. Bonds5

About 4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272125) has the molecular formula C26H21FN6O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272125
Molecular FormulaC26H21FN6O3S
Molecular Weight516.56 g/mol
Exact Mass516.14
IUPAC Name4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cc(S(C)(=O)=O)ccc3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C26H21FN6O3S/c1-14-6-8-17-16(10-11-29-25(17)32-21-12-15(37(2,35)36)7-9-20(21)27)22(14)33-26(34)19-5-3-4-18-23(19)30-13-31-24(18)28/h3-13H,1-2H3,(H,29,32)(H,33,34)(H2,28,30,31)
InChIKeyKCGMTEZJHNAUTD-UHFFFAOYSA-N
XLogP4.61
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.61
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-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272125) is 4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is Cc1ccc2c(Nc3cc(S(C)(=O)=O)ccc3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is KCGMTEZJHNAUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3S/c1-14-6-8-17-16(10-11-29-25(17)32-21-12-15(37(2,35)36)7-9-20(21)27)22(14)33-26(34)19-5-3-4-18-23(19)30-13-31-24(18)28/h3-13H,1-2H3,(H,29,32)(H,33,34)(H2,28,30,31).
What are the key properties of 4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-amino-N-[1-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 4.61, 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-(2-fluoro-5-methylsulfonylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).