4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide

C26H19ClF3N7O3S — CID 162654719

IUPAC4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
SMILESCc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
InChIInChI=1S/C26H19ClF3N7O3S/c1-12-17(10-37(2)35-12)13-7-15-23(32-11-33-25(15)31)16(8-13)26(38)34-24-18(27)4-6-20(22(24)30)36-41(39,40)21-9-14(28)3-5-19(21)29/h3-11,36H,1-2H3,(H,34,38)(H2,31,32,33)
InChIKeyAKKSYNYWRVMBOI-UHFFFAOYSA-N
MW602.00 g/mol
LogP5.04
Rot. Bonds6

About 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide

4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide (PubChem CID 162654719) has the molecular formula C26H19ClF3N7O3S and a molecular weight of 602.00 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
PubChem CID162654719
Molecular FormulaC26H19ClF3N7O3S
Molecular Weight602.00 g/mol
Exact Mass601.09
IUPAC Name4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
SMILESCc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1
InChIInChI=1S/C26H19ClF3N7O3S/c1-12-17(10-37(2)35-12)13-7-15-23(32-11-33-25(15)31)16(8-13)26(38)34-24-18(27)4-6-20(22(24)30)36-41(39,40)21-9-14(28)3-5-19(21)29/h3-11,36H,1-2H3,(H,34,38)(H2,31,32,33)
InChIKeyAKKSYNYWRVMBOI-UHFFFAOYSA-N
XLogP5.04
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.00
LogP ≤ 55.04
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-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide (CID 162654719) is 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide is Cc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N)c2c1.
What is the InChIKey of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
The InChIKey is AKKSYNYWRVMBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N7O3S/c1-12-17(10-37(2)35-12)13-7-15-23(32-11-33-25(15)31)16(8-13)26(38)34-24-18(27)4-6-20(22(24)30)36-41(39,40)21-9-14(28)3-5-19(21)29/h3-11,36H,1-2H3,(H,34,38)(H2,31,32,33).
What are the key properties of 4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide?
4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide has a molecular weight of 602.00 g/mol, XLogP of 5.04, 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-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 162654719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).