N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate

C99H117BBrCl3N16O15S3 — CID 158211268

About N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate

N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 158211268) has the molecular formula C99H117BBrCl3N16O15S3 and a molecular weight of 2064.40 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 158211268
• Molecular Formula: C99H117BBrCl3N16O15S3
• Molecular Weight: 2064.40 g/mol
• Exact Mass: 2060.64
• IUPAC Name: N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate
• SMILES: COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc2cc1C.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1Br.COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(N)CC3)nc2cc1C.Cc1cc2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C33H38ClN5O5S.C27H29ClN6O3S.C26H39BN4O4.C13H11BrClNO3S/c1-20-16-28-21(18-35-31(39-28)37-22-10-12-23(13-11-22)38-32(40)44-33(2,3)4)17-26(20)25-15-14-24(36-30(25)43-5)19-45(41,42)29-9-7-6-8-27(29)34;1-16-13-23-17(15-30-27(32-23)31-19-9-7-18(29)8-10-19)14-21(16)20-11-12-25(33-26(20)37-2)34-38(35,36)24-6-4-3-5-22(24)28;1-16-13-21-17(14-20(16)27-34-25(5,6)26(7,8)35-27)15-28-22(31-21)29-18-9-11-19(12-10-18)30-23(32)33-24(2,3)4;1-19-13-10(14)7-6-9(16-13)8-20(17,18)12-5-3-2-4-11(12)15/h6-9,14-18,22-23H,10-13,19H2,1-5H3,(H,38,40)(H,35,37,39);3-6,11-15,18-19H,7-10,29H2,1-2H3,(H,33,34)(H,30,31,32);13-15,18-19H,9-12H2,1-8H3,(H,30,32)(H,28,29,31);2-7H,8H2,1H3
• InChIKey: GCCKKAGWPOOOGS-UHFFFAOYSA-N
• XLogP: 19.99
• TPSA: 415.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.40
LogP ≤ 5	19.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 158211268) is N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate is COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc2cc1C.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1Br.COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc2cnc(NC3CCC(N)CC3)nc2cc1C.Cc1cc2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is GCCKKAGWPOOOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O5S.C27H29ClN6O3S.C26H39BN4O4.C13H11BrClNO3S/c1-20-16-28-21(18-35-31(39-28)37-22-10-12-23(13-11-22)38-32(40)44-33(2,3)4)17-26(20)25-15-14-24(36-30(25)43-5)19-45(41,42)29-9-7-6-8-27(29)34;1-16-13-23-17(15-30-27(32-23)31-19-9-7-18(29)8-10-19)14-21(16)20-11-12-25(33-26(20)37-2)34-38(35,36)24-6-4-3-5-22(24)28;1-16-13-21-17(14-20(16)27-34-25(5,6)26(7,8)35-27)15-28-22(31-21)29-18-9-11-19(12-10-18)30-23(32)33-24(2,3)4;1-19-13-10(14)7-6-9(16-13)8-20(17,18)12-5-3-2-4-11(12)15/h6-9,14-18,22-23H,10-13,19H2,1-5H3,(H,38,40)(H,35,37,39);3-6,11-15,18-19H,7-10,29H2,1-2H3,(H,33,34)(H,30,31,32);13-15,18-19H,9-12H2,1-8H3,(H,30,32)(H,28,29,31);2-7H,8H2,1H3.

What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate?

N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 2064.40 g/mol, XLogP of 19.99, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(4-aminocyclohexyl)amino]-7-methylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-2-chlorobenzenesulfonamide;3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxypyridine;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-7-methylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[7-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 158211268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).