1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

C98H110N28O11S3 — CID 161005139

About 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea

1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 161005139) has the molecular formula C98H110N28O11S3 and a molecular weight of 1952.34 g/mol. Its IUPAC name is 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
• PubChem CID: 161005139
• Molecular Formula: C98H110N28O11S3
• Molecular Weight: 1952.34 g/mol
• Exact Mass: 1950.81
• IUPAC Name: 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
• SMILES: CN(C)CCOc1ccc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2n1.COc1cc2nccc(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC.COc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2nc1OCCN(C)C.COc1nc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN(C)C
• InChI: InChI=1S/C26H26N4O3.C25H30N8O3S.C24H28N8O3S.C23H26N8O2S/c1-32-24-16-21-22(13-15-28-23(21)17-25(24)33-2)27-14-12-18-8-10-20(11-9-18)30-26(31)29-19-6-4-3-5-7-19;1-33(2)12-7-13-36-20-14-19-21(31-23(20)35-3)22(29-16-28-19)26-11-10-18-15-27-25(37-18)32-24(34)30-17-8-5-4-6-9-17;1-32(2)11-12-35-22-19(34-3)13-18-20(30-22)21(28-15-27-18)25-10-9-17-14-26-24(36-17)31-23(33)29-16-7-5-4-6-8-16;1-31(2)12-13-33-19-9-8-18-20(29-19)21(27-15-26-18)24-11-10-17-14-25-23(34-17)30-22(32)28-16-6-4-3-5-7-16/h3-11,13,15-17H,12,14H2,1-2H3,(H,27,28)(H2,29,30,31);4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,26,28,29)(H2,27,30,32,34);4-8,13-15H,9-12H2,1-3H3,(H,25,27,28)(H2,26,29,31,33);3-9,14-15H,10-13H2,1-2H3,(H,24,26,27)(H2,25,28,30,32)
• InChIKey: TWKCVRZNPPAWAQ-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 454.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 41
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1952.34
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?

The IUPAC name of 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 161005139) is 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

What is the SMILES notation for 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?

The canonical SMILES for 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCOc1ccc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2n1.COc1cc2nccc(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC.COc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2nc1OCCN(C)C.COc1nc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN(C)C.

What is the InChIKey of 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?

The InChIKey is TWKCVRZNPPAWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.C25H30N8O3S.C24H28N8O3S.C23H26N8O2S/c1-32-24-16-21-22(13-15-28-23(21)17-25(24)33-2)27-14-12-18-8-10-20(11-9-18)30-26(31)29-19-6-4-3-5-7-19;1-33(2)12-7-13-36-20-14-19-21(31-23(20)35-3)22(29-16-28-19)26-11-10-18-15-27-25(37-18)32-24(34)30-17-8-5-4-6-9-17;1-32(2)11-12-35-22-19(34-3)13-18-20(30-22)21(28-15-27-18)25-10-9-17-14-26-24(36-17)31-23(33)29-16-7-5-4-6-8-16;1-31(2)12-13-33-19-9-8-18-20(29-19)21(27-15-26-18)24-11-10-17-14-25-23(34-17)30-22(32)28-16-6-4-3-5-7-16/h3-11,13,15-17H,12,14H2,1-2H3,(H,27,28)(H2,29,30,31);4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,26,28,29)(H2,27,30,32,34);4-8,13-15H,9-12H2,1-3H3,(H,25,27,28)(H2,26,29,31,33);3-9,14-15H,10-13H2,1-2H3,(H,24,26,27)(H2,25,28,30,32).

What are the key properties of 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea?

1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 1952.34 g/mol, XLogP of 17.12, 41 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 161005139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).