4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide

C24H20ClF3N6O3S — CID 162644849

IUPAC4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN)c2c1
InChIInChI=1S/C24H20ClF3N6O3S/c1-12-8-14-21(31-11-32-23(14)30-7-6-29)15(9-12)24(35)33-22-16(25)3-5-18(20(22)28)34-38(36,37)19-10-13(26)2-4-17(19)27/h2-5,8-11,34H,6-7,29H2,1H3,(H,33,35)(H,30,31,32)
InChIKeyOUYVKASWKZDQCL-UHFFFAOYSA-N
MW564.98 g/mol
LogP4.43
Rot. Bonds8

About 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide

4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide (PubChem CID 162644849) has the molecular formula C24H20ClF3N6O3S and a molecular weight of 564.98 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide
PubChem CID162644849
Molecular FormulaC24H20ClF3N6O3S
Molecular Weight564.98 g/mol
Exact Mass564.10
IUPAC Name4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN)c2c1
InChIInChI=1S/C24H20ClF3N6O3S/c1-12-8-14-21(31-11-32-23(14)30-7-6-29)15(9-12)24(35)33-22-16(25)3-5-18(20(22)28)34-38(36,37)19-10-13(26)2-4-17(19)27/h2-5,8-11,34H,6-7,29H2,1H3,(H,33,35)(H,30,31,32)
InChIKeyOUYVKASWKZDQCL-UHFFFAOYSA-N
XLogP4.43
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.98
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide?
The IUPAC name of 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide (CID 162644849) is 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide.
What is the SMILES notation for 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide?
The canonical SMILES for 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide is Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN)c2c1.
What is the InChIKey of 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide?
The InChIKey is OUYVKASWKZDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O3S/c1-12-8-14-21(31-11-32-23(14)30-7-6-29)15(9-12)24(35)33-22-16(25)3-5-18(20(22)28)34-38(36,37)19-10-13(26)2-4-17(19)27/h2-5,8-11,34H,6-7,29H2,1H3,(H,33,35)(H,30,31,32).
What are the key properties of 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide?
4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide has a molecular weight of 564.98 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-methylquinazoline-8-carboxamide is sourced from PubChem (CID 162644849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).