1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine

C56H66Cl2F2N16O5S — CID 167547825

About 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine

1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine (PubChem CID 167547825) has the molecular formula C56H66Cl2F2N16O5S and a molecular weight of 1184.22 g/mol. Its IUPAC name is 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine.

Molecular Properties

• Compound Name: 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine
• PubChem CID: 167547825
• Molecular Formula: C56H66Cl2F2N16O5S
• Molecular Weight: 1184.22 g/mol
• Exact Mass: 1182.45
• IUPAC Name: 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine
• SMILES: CCN(C)CC.CN(C(=O)Nc1cc(NS(C)(=O)=O)ccc1Cl)c1cc(Nc2ccc(N)cc2)ncn1.CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(NC(=O)c5cccc(C(C)(F)F)c5)ccc4Cl)ncn3)cc2)CC1
• InChI: InChI=1S/C32H33ClF2N8O2.C19H20ClN7O3S.C5H13N/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;1-27(18-10-17(22-11-23-18)24-13-5-3-12(21)4-6-13)19(28)25-16-9-14(7-8-15(16)20)26-31(2,29)30;1-4-6(3)5-2/h4-12,17-20H,13-16H2,1-3H3,(H,39,44)(H,40,45)(H,36,37,38);3-11,26H,21H2,1-2H3,(H,25,28)(H,22,23,24);4-5H2,1-3H3
• InChIKey: CAEBEYKNVQFKNH-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 251.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1184.22
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine (CID 167547825) is 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine.

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

The canonical SMILES for 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine is CCN(C)CC.CN(C(=O)Nc1cc(NS(C)(=O)=O)ccc1Cl)c1cc(Nc2ccc(N)cc2)ncn1.CN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(NC(=O)c5cccc(C(C)(F)F)c5)ccc4Cl)ncn3)cc2)CC1.

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

The InChIKey is CAEBEYKNVQFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N8O2.C19H20ClN7O3S.C5H13N/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;1-27(18-10-17(22-11-23-18)24-13-5-3-12(21)4-6-13)19(28)25-16-9-14(7-8-15(16)20)26-31(2,29)30;1-4-6(3)5-2/h4-12,17-20H,13-16H2,1-3H3,(H,39,44)(H,40,45)(H,36,37,38);3-11,26H,21H2,1-2H3,(H,25,28)(H,22,23,24);4-5H2,1-3H3.

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

1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine has a molecular weight of 1184.22 g/mol, XLogP of 11.11, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-aminoanilino)pyrimidin-4-yl]-3-[2-chloro-5-(methanesulfonamido)phenyl]-1-methylurea;N-[4-chloro-3-[[methyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(1,1-difluoroethyl)benzamide;N-ethyl-N-methylethanamine is sourced from PubChem (CID 167547825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).