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

C96H112N32O9S4 — CID 159338215

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

1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (PubChem CID 159338215) has the molecular formula C96H112N32O9S4 and a molecular weight of 1986.43 g/mol. Its IUPAC name is 1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
• PubChem CID: 159338215
• Molecular Formula: C96H112N32O9S4
• Molecular Weight: 1986.43 g/mol
• Exact Mass: 1984.82
• IUPAC Name: 1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea
• SMILES: CN(C)CCCOc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2cn1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2n1.CN(C)CCOc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cn1.COc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2nc1OCCCN(C)C
• InChI: InChI=1S/C25H30N8O3S.2C24H28N8O2S.C23H26N8O2S/c1-33(2)12-7-13-36-23-20(35-3)14-19-21(28-16-29-22(19)31-23)26-11-10-18-15-27-25(37-18)32-24(34)30-17-8-5-4-6-9-17;1-32(2)13-6-14-34-20-10-9-19-21(27-16-28-22(19)30-20)25-12-11-18-15-26-24(35-18)31-23(33)29-17-7-4-3-5-8-17;1-32(2)11-6-12-34-21-13-20-19(15-26-21)22(29-16-28-20)25-10-9-18-14-27-24(35-18)31-23(33)30-17-7-4-3-5-8-17;1-31(2)10-11-33-20-12-18-19(14-25-20)27-15-28-21(18)24-9-8-17-13-26-23(34-17)30-22(32)29-16-6-4-3-5-7-16/h4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,26,28,29,31)(H2,27,30,32,34);3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,25,27,28,30)(H2,26,29,31,33);3-5,7-8,13-16H,6,9-12H2,1-2H3,(H,25,28,29)(H2,27,30,31,33);3-7,12-15H,8-11H2,1-2H3,(H,24,27,28)(H2,26,29,30,32)
• InChIKey: LFUUJRICEFMAAT-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 477.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1986.43
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea (CID 159338215) is 1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea.

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

The canonical SMILES for 1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is CN(C)CCCOc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2cn1.CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2n1.CN(C)CCOc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2cn1.COc1cc2c(NCCc3cnc(NC(=O)Nc4ccccc4)s3)ncnc2nc1OCCCN(C)C.

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

The InChIKey is LFUUJRICEFMAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S.2C24H28N8O2S.C23H26N8O2S/c1-33(2)12-7-13-36-23-20(35-3)14-19-21(28-16-29-22(19)31-23)26-11-10-18-15-27-25(37-18)32-24(34)30-17-8-5-4-6-9-17;1-32(2)13-6-14-34-20-10-9-19-21(27-16-28-22(19)30-20)25-12-11-18-15-26-24(35-18)31-23(33)29-17-7-4-3-5-8-17;1-32(2)11-6-12-34-21-13-20-19(15-26-21)22(29-16-28-20)25-10-9-18-14-27-24(35-18)31-23(33)30-17-7-4-3-5-8-17;1-31(2)10-11-33-20-12-18-19(14-25-20)27-15-28-21(18)24-9-8-17-13-26-23(34-17)30-22(32)29-16-6-4-3-5-7-16/h4-6,8-9,14-16H,7,10-13H2,1-3H3,(H,26,28,29,31)(H2,27,30,32,34);3-5,7-10,15-16H,6,11-14H2,1-2H3,(H,25,27,28,30)(H2,26,29,31,33);3-5,7-8,13-16H,6,9-12H2,1-2H3,(H,25,28,29)(H2,27,30,31,33);3-7,12-15H,8-11H2,1-2H3,(H,24,27,28)(H2,26,29,30,32).

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

1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea has a molecular weight of 1986.43 g/mol, XLogP of 16.06, 44 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[[6-[2-(dimethylamino)ethoxy]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]-6-methoxypyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea;1-[5-[2-[[7-[3-(dimethylamino)propoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 159338215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).