1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea

C92H82BrCl4F4N21O16S8 — CID 159595993

IUPAC1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea
SMILESCCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.CNc1cc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Br.Cc1nc2cc(NCC3CC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1F.Cc1nc2cc(NCCN(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1F
InChIInChI=1S/C24H24ClFN6O4S2.C24H21ClFN5O4S2.C23H21ClFN5O4S2.C21H16BrClFN5O4S2/c1-14-28-19-13-15(27-10-11-31(2)3)4-6-17(19)23(33)32(14)20-7-5-16(12-18(20)26)29-24(34)30-38(35,36)22-9-8-21(25)37-22;1-13-28-19-11-15(27-12-14-2-3-14)4-6-17(19)23(32)31(13)20-7-5-16(10-18(20)26)29-24(33)30-37(34,35)22-9-8-21(25)36-22;1-3-10-26-14-4-6-16-18(12-14)27-13(2)30(22(16)31)19-7-5-15(11-17(19)25)28-23(32)29-36(33,34)21-9-8-20(24)35-21;1-10-26-15-9-16(25-2)13(22)8-12(15)20(30)29(10)17-4-3-11(7-14(17)24)27-21(31)28-35(32,33)19-6-5-18(23)34-19/h4-9,12-13,27H,10-11H2,1-3H3,(H2,29,30,34);4-11,14,27H,2-3,12H2,1H3,(H2,29,30,33);4-9,11-12,26H,3,10H2,1-2H3,(H2,28,29,32);3-9,25H,1-2H3,(H2,27,28,31)
InChIKeyMKVRNBDKDBTNKN-UHFFFAOYSA-N
MW2292.04 g/mol
LogP18.66
Rot. Bonds27

About 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea

1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea (PubChem CID 159595993) has the molecular formula C92H82BrCl4F4N21O16S8 and a molecular weight of 2292.04 g/mol. Its IUPAC name is 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea
PubChem CID159595993
Molecular FormulaC92H82BrCl4F4N21O16S8
Molecular Weight2292.04 g/mol
Exact Mass2287.19
IUPAC Name1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea
SMILESCCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.CNc1cc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Br.Cc1nc2cc(NCC3CC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1F.Cc1nc2cc(NCCN(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1F
InChIInChI=1S/C24H24ClFN6O4S2.C24H21ClFN5O4S2.C23H21ClFN5O4S2.C21H16BrClFN5O4S2/c1-14-28-19-13-15(27-10-11-31(2)3)4-6-17(19)23(33)32(14)20-7-5-16(12-18(20)26)29-24(34)30-38(35,36)22-9-8-21(25)37-22;1-13-28-19-11-15(27-12-14-2-3-14)4-6-17(19)23(32)31(13)20-7-5-16(10-18(20)26)29-24(33)30-37(34,35)22-9-8-21(25)36-22;1-3-10-26-14-4-6-16-18(12-14)27-13(2)30(22(16)31)19-7-5-15(11-17(19)25)28-23(32)29-36(33,34)21-9-8-20(24)35-21;1-10-26-15-9-16(25-2)13(22)8-12(15)20(30)29(10)17-4-3-11(7-14(17)24)27-21(31)28-35(32,33)19-6-5-18(23)34-19/h4-9,12-13,27H,10-11H2,1-3H3,(H2,29,30,34);4-11,14,27H,2-3,12H2,1H3,(H2,29,30,33);4-9,11-12,26H,3,10H2,1-2H3,(H2,28,29,32);3-9,25H,1-2H3,(H2,27,28,31)
InChIKeyMKVRNBDKDBTNKN-UHFFFAOYSA-N
XLogP18.66
TPSA492.00 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms146
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002292.04
LogP ≤ 518.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Analyze 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea (CID 159595993) is 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea is CCCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(C)nc2c1.CNc1cc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2cc1Br.Cc1nc2cc(NCC3CC3)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1F.Cc1nc2cc(NCCN(C)C)ccc2c(=O)n1-c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)s2)cc1F.
What is the InChIKey of 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea?
The InChIKey is MKVRNBDKDBTNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4S2.C24H21ClFN5O4S2.C23H21ClFN5O4S2.C21H16BrClFN5O4S2/c1-14-28-19-13-15(27-10-11-31(2)3)4-6-17(19)23(33)32(14)20-7-5-16(12-18(20)26)29-24(34)30-38(35,36)22-9-8-21(25)37-22;1-13-28-19-11-15(27-12-14-2-3-14)4-6-17(19)23(32)31(13)20-7-5-16(10-18(20)26)29-24(33)30-37(34,35)22-9-8-21(25)36-22;1-3-10-26-14-4-6-16-18(12-14)27-13(2)30(22(16)31)19-7-5-15(11-17(19)25)28-23(32)29-36(33,34)21-9-8-20(24)35-21;1-10-26-15-9-16(25-2)13(22)8-12(15)20(30)29(10)17-4-3-11(7-14(17)24)27-21(31)28-35(32,33)19-6-5-18(23)34-19/h4-9,12-13,27H,10-11H2,1-3H3,(H2,29,30,34);4-11,14,27H,2-3,12H2,1H3,(H2,29,30,33);4-9,11-12,26H,3,10H2,1-2H3,(H2,28,29,32);3-9,25H,1-2H3,(H2,27,28,31).
What are the key properties of 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea?
1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea has a molecular weight of 2292.04 g/mol, XLogP of 18.66, 27 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-bromo-2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(cyclopropylmethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-methyl-4-oxo-7-(propylamino)quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 159595993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).