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

C26H24ClF3N6O3S — CID 162648950

IUPACN-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN(C)C)c2c1
InChIInChI=1S/C26H24ClF3N6O3S/c1-14-10-16-23(32-13-33-25(16)31-8-9-36(2)3)17(11-14)26(37)34-24-18(27)5-7-20(22(24)30)35-40(38,39)21-12-15(28)4-6-19(21)29/h4-7,10-13,35H,8-9H2,1-3H3,(H,34,37)(H,31,32,33)
InChIKeyUQPUQRQAVLTTAE-UHFFFAOYSA-N
MW593.03 g/mol
LogP5.04
Rot. Bonds9

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

N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide (PubChem CID 162648950) has the molecular formula C26H24ClF3N6O3S and a molecular weight of 593.03 g/mol. Its IUPAC name is N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide
PubChem CID162648950
Molecular FormulaC26H24ClF3N6O3S
Molecular Weight593.03 g/mol
Exact Mass592.13
IUPAC NameN-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN(C)C)c2c1
InChIInChI=1S/C26H24ClF3N6O3S/c1-14-10-16-23(32-13-33-25(16)31-8-9-36(2)3)17(11-14)26(37)34-24-18(27)5-7-20(22(24)30)35-40(38,39)21-12-15(28)4-6-19(21)29/h4-7,10-13,35H,8-9H2,1-3H3,(H,34,37)(H,31,32,33)
InChIKeyUQPUQRQAVLTTAE-UHFFFAOYSA-N
XLogP5.04
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide?
The IUPAC name of N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide (CID 162648950) is N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide.
What is the SMILES notation for N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide?
The canonical SMILES for N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide is Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN(C)C)c2c1.
What is the InChIKey of N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide?
The InChIKey is UQPUQRQAVLTTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O3S/c1-14-10-16-23(32-13-33-25(16)31-8-9-36(2)3)17(11-14)26(37)34-24-18(27)5-7-20(22(24)30)35-40(38,39)21-12-15(28)4-6-19(21)29/h4-7,10-13,35H,8-9H2,1-3H3,(H,34,37)(H,31,32,33).
What are the key properties of N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide?
N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide has a molecular weight of 593.03 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-4-[2-(dimethylamino)ethylamino]-6-methylquinazoline-8-carboxamide is sourced from PubChem (CID 162648950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).