3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C103H117Cl4F2N31O7S — CID 158500601

About 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 158500601) has the molecular formula C103H117Cl4F2N31O7S and a molecular weight of 2113.15 g/mol. Its IUPAC name is 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
• PubChem CID: 158500601
• Molecular Formula: C103H117Cl4F2N31O7S
• Molecular Weight: 2113.15 g/mol
• Exact Mass: 2109.82
• IUPAC Name: 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
• SMILES: CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(N)ccc4Cl)ncn3)cc2)CC1.CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(NC(=O)c5cccc(C(C)(F)F)c5)ccc4Cl)ncn3)cc2)CC1.CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(NS(C)(=O)=O)ccc4Cl)ncn3)cc2)CC1.Cc1ccc(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
• InChI: InChI=1S/C32H33ClF2N8O2.C24H29ClN8O3S.C24H28ClN7O.C23H27ClN8O/c1-32(34,35)22-6-4-5-21(17-22)30(44)39-24-9-12-26(33)27(18-24)40-31(45)42(3)29-19-28(36-20-37-29)38-23-7-10-25(11-8-23)43-15-13-41(2)14-16-43;1-31-10-12-33(13-11-31)19-7-4-17(5-8-19)28-22-15-23(27-16-26-22)32(2)24(34)29-21-14-18(6-9-20(21)25)30-37(3,35)36;1-17-4-9-20(25)21(14-17)29-24(33)31(3)23-15-22(26-16-27-23)28-18-5-7-19(8-6-18)32-12-10-30(2)11-13-32;1-30-9-11-32(12-10-30)18-6-4-17(5-7-18)28-21-14-22(27-15-26-21)31(2)23(33)29-20-13-16(25)3-8-19(20)24/h4-12,17-20H,13-16H2,1-3H3,(H,39,44)(H,40,45)(H,36,37,38);4-9,14-16,30H,10-13H2,1-3H3,(H,29,34)(H,26,27,28);4-9,14-16H,10-13H2,1-3H3,(H,29,33)(H,26,27,28);3-8,13-15H,9-12,25H2,1-2H3,(H,29,33)(H,26,27,28)
• InChIKey: HJVNONCINXHYGN-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 407.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2113.15
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The IUPAC name of 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 158500601) is 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

What is the SMILES notation for 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The canonical SMILES for 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(N)ccc4Cl)ncn3)cc2)CC1.CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(NC(=O)c5cccc(C(C)(F)F)c5)ccc4Cl)ncn3)cc2)CC1.CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(NS(C)(=O)=O)ccc4Cl)ncn3)cc2)CC1.Cc1ccc(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1.

What is the InChIKey of 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The InChIKey is HJVNONCINXHYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N8O2.C24H29ClN8O3S.C24H28ClN7O.C23H27ClN8O/c1-32(34,35)22-6-4-5-21(17-22)30(44)39-24-9-12-26(33)27(18-24)40-31(45)42(3)29-19-28(36-20-37-29)38-23-7-10-25(11-8-23)43-15-13-41(2)14-16-43;1-31-10-12-33(13-11-31)19-7-4-17(5-8-19)28-22-15-23(27-16-26-22)32(2)24(34)29-21-14-18(6-9-20(21)25)30-37(3,35)36;1-17-4-9-20(25)21(14-17)29-24(33)31(3)23-15-22(26-16-27-23)28-18-5-7-19(8-6-18)32-12-10-30(2)11-13-32;1-30-9-11-32(12-10-30)18-6-4-17(5-7-18)28-21-14-22(27-15-26-21)31(2)23(33)29-20-13-16(25)3-8-19(20)24/h4-12,17-20H,13-16H2,1-3H3,(H,39,44)(H,40,45)(H,36,37,38);4-9,14-16,30H,10-13H2,1-3H3,(H,29,34)(H,26,27,28);4-9,14-16H,10-13H2,1-3H3,(H,29,33)(H,26,27,28);3-8,13-15H,9-12,25H2,1-2H3,(H,29,33)(H,26,27,28).

What are the key properties of 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 2113.15 g/mol, XLogP of 18.80, 25 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-amino-2-chlorophenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;3-(2-chloro-5-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 158500601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).