1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea

C148H118Cl8F11N37O23S8 — CID 158634813

IUPAC1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea
SMILESCNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC)n3)cnc2c1
InChIInChI=1S/C22H16ClF4N5O3S.C22H17ClF3N5O3S.C22H20ClN5O3S.C21H16Cl2FN5O3S.C21H16ClF2N5O3S.C21H17ClFN5O3S.C19H16ClN7O5S2/c1-28-10-2-4-13-16(8-10)31-21(35)32(19(13)33)18-14(22(25,26)27)6-11(7-15(18)24)30-20(34)29-9-12-3-5-17(23)36-12;1-27-11-2-5-14-16(9-11)30-21(34)31(19(14)32)17-6-3-12(8-15(17)22(24,25)26)29-20(33)28-10-13-4-7-18(23)35-13;1-12-9-14(26-21(30)25-11-15-5-8-19(23)32-15)4-7-18(12)28-20(29)16-6-3-13(24-2)10-17(16)27-22(28)31;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(22)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(23)33-12;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(23)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(22)33-12;1-24-11-2-5-14-16(9-11)27-21(31)28(19(14)29)17-6-3-12(8-15(17)23)26-20(30)25-10-13-4-7-18(22)32-13;1-21-10-3-4-11-12(7-10)23-9-27(17(11)28)18-22-8-13(16(25-18)32-2)24-19(29)26-34(30,31)15-6-5-14(20)33-15/h2-8,28H,9H2,1H3,(H,31,35)(H2,29,30,34);2-9,27H,10H2,1H3,(H,30,34)(H2,28,29,33);3-10,24H,11H2,1-2H3,(H,27,31)(H2,25,26,30);2*2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30);3-9,21H,1-2H3,(H2,24,26,29)
InChIKeyHZQIFXBNVZHIJU-UHFFFAOYSA-N
MW3531.95 g/mol
LogP28.69
Rot. Bonds36

About 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea

1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea (PubChem CID 158634813) has the molecular formula C148H118Cl8F11N37O23S8 and a molecular weight of 3531.95 g/mol. Its IUPAC name is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea
PubChem CID158634813
Molecular FormulaC148H118Cl8F11N37O23S8
Molecular Weight3531.95 g/mol
Exact Mass3525.43
IUPAC Name1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea
SMILESCNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC)n3)cnc2c1
InChIInChI=1S/C22H16ClF4N5O3S.C22H17ClF3N5O3S.C22H20ClN5O3S.C21H16Cl2FN5O3S.C21H16ClF2N5O3S.C21H17ClFN5O3S.C19H16ClN7O5S2/c1-28-10-2-4-13-16(8-10)31-21(35)32(19(13)33)18-14(22(25,26)27)6-11(7-15(18)24)30-20(34)29-9-12-3-5-17(23)36-12;1-27-11-2-5-14-16(9-11)30-21(34)31(19(14)32)17-6-3-12(8-15(17)22(24,25)26)29-20(33)28-10-13-4-7-18(23)35-13;1-12-9-14(26-21(30)25-11-15-5-8-19(23)32-15)4-7-18(12)28-20(29)16-6-3-13(24-2)10-17(16)27-22(28)31;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(22)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(23)33-12;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(23)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(22)33-12;1-24-11-2-5-14-16(9-11)27-21(31)28(19(14)29)17-6-3-12(8-15(17)23)26-20(30)25-10-13-4-7-18(22)32-13;1-21-10-3-4-11-12(7-10)23-9-27(17(11)28)18-22-8-13(16(25-18)32-2)24-19(29)26-34(30,31)15-6-5-14(20)33-15/h2-8,28H,9H2,1H3,(H,31,35)(H2,29,30,34);2-9,27H,10H2,1H3,(H,30,34)(H2,28,29,33);3-10,24H,11H2,1-2H3,(H,27,31)(H2,25,26,30);2*2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30);3-9,21H,1-2H3,(H2,24,26,29)
InChIKeyHZQIFXBNVZHIJU-UHFFFAOYSA-N
XLogP28.69
TPSA805.32 Ų
H-Bond Donors27
H-Bond Acceptors47
Rotatable Bonds36
Heavy Atoms235
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003531.95
LogP ≤ 528.69
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1047

Analyze 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea?
The IUPAC name of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea (CID 158634813) is 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea is CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3Cl)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C(F)(F)F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3C)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NCc4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.CNc1ccc2c(=O)n(-c3ncc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC)n3)cnc2c1.
What is the InChIKey of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea?
The InChIKey is HZQIFXBNVZHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5O3S.C22H17ClF3N5O3S.C22H20ClN5O3S.C21H16Cl2FN5O3S.C21H16ClF2N5O3S.C21H17ClFN5O3S.C19H16ClN7O5S2/c1-28-10-2-4-13-16(8-10)31-21(35)32(19(13)33)18-14(22(25,26)27)6-11(7-15(18)24)30-20(34)29-9-12-3-5-17(23)36-12;1-27-11-2-5-14-16(9-11)30-21(34)31(19(14)32)17-6-3-12(8-15(17)22(24,25)26)29-20(33)28-10-13-4-7-18(23)35-13;1-12-9-14(26-21(30)25-11-15-5-8-19(23)32-15)4-7-18(12)28-20(29)16-6-3-13(24-2)10-17(16)27-22(28)31;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(22)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(23)33-12;1-25-10-2-4-13-16(8-10)28-21(32)29(19(13)30)18-14(23)6-11(7-15(18)24)27-20(31)26-9-12-3-5-17(22)33-12;1-24-11-2-5-14-16(9-11)27-21(31)28(19(14)29)17-6-3-12(8-15(17)23)26-20(30)25-10-13-4-7-18(22)32-13;1-21-10-3-4-11-12(7-10)23-9-27(17(11)28)18-22-8-13(16(25-18)32-2)24-19(29)26-34(30,31)15-6-5-14(20)33-15/h2-8,28H,9H2,1H3,(H,31,35)(H2,29,30,34);2-9,27H,10H2,1H3,(H,30,34)(H2,28,29,33);3-10,24H,11H2,1-2H3,(H,27,31)(H2,25,26,30);2*2-8,25H,9H2,1H3,(H,28,32)(H2,26,27,31);2-9,24H,10H2,1H3,(H,27,31)(H2,25,26,30);3-9,21H,1-2H3,(H2,24,26,29).
What are the key properties of 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea?
1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea has a molecular weight of 3531.95 g/mol, XLogP of 28.69, 36 rotatable bonds, 27 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-[(5-chlorothiophen-2-yl)methyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3,5-difluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-[(5-chlorothiophen-2-yl)methyl]-3-[3-methyl-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-methoxy-2-[7-(methylamino)-4-oxoquinazolin-3-yl]pyrimidin-5-yl]urea is sourced from PubChem (CID 158634813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).