4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide

C26H20ClF2N7O3S — CID 155899127

IUPAC4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
SMILESCc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3F)c2F)c2ncnc(N)c2c1
InChIInChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32)
InChIKeySLZQHMNLJFHHQH-UHFFFAOYSA-N
MW584.01 g/mol
LogP4.91
Rot. Bonds6

About 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide

4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide (PubChem CID 155899127) has the molecular formula C26H20ClF2N7O3S and a molecular weight of 584.01 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
PubChem CID155899127
Molecular FormulaC26H20ClF2N7O3S
Molecular Weight584.01 g/mol
Exact Mass583.10
IUPAC Name4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
SMILESCc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3F)c2F)c2ncnc(N)c2c1
InChIInChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32)
InChIKeySLZQHMNLJFHHQH-UHFFFAOYSA-N
XLogP4.91
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.01
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide (CID 155899127) is 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide is Cc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3F)c2F)c2ncnc(N)c2c1.
What is the InChIKey of 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The InChIKey is SLZQHMNLJFHHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N7O3S/c1-13-17(11-36(2)34-13)14-9-15-23(31-12-32-25(15)30)16(10-14)26(37)33-24-18(27)7-8-20(22(24)29)35-40(38,39)21-6-4-3-5-19(21)28/h3-12,35H,1-2H3,(H,33,37)(H2,30,31,32).
What are the key properties of 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide has a molecular weight of 584.01 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-chloro-2-fluoro-3-[(2-fluorophenyl)sulfonylamino]phenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 155899127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).