1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

C28H37Cl2N7O — CID 5328136

About 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328136) has the molecular formula C28H37Cl2N7O and a molecular weight of 558.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 5328136
• Molecular Formula: C28H37Cl2N7O
• Molecular Weight: 558.56 g/mol
• Exact Mass: 557.24
• IUPAC Name: 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC3CCCCC3)nc2n1
• InChI: InChI=1S/C28H37Cl2N7O/c1-3-37(4-2)16-9-8-15-31-27-32-18-19-17-21(24-22(29)13-10-14-23(24)30)26(34-25(19)35-27)36-28(38)33-20-11-6-5-7-12-20/h10,13-14,17-18,20H,3-9,11-12,15-16H2,1-2H3,(H3,31,32,33,34,35,36,38)
• InChIKey: LSALXSOZDWYUQQ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328136) is 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The canonical SMILES for 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC3CCCCC3)nc2n1.

What is the InChIKey of 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The InChIKey is LSALXSOZDWYUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N7O/c1-3-37(4-2)16-9-8-15-31-27-32-18-19-17-21(24-22(29)13-10-14-23(24)30)26(34-25(19)35-27)36-28(38)33-20-11-6-5-7-12-20/h10,13-14,17-18,20H,3-9,11-12,15-16H2,1-2H3,(H3,31,32,33,34,35,36,38).

What are the key properties of 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 558.56 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[6-(2,6-dichlorophenyl)-2-[4-(diethylamino)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).