1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

C23H29Cl2N7O — CID 5328139

About 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328139) has the molecular formula C23H29Cl2N7O and a molecular weight of 490.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 5328139
• Molecular Formula: C23H29Cl2N7O
• Molecular Weight: 490.44 g/mol
• Exact Mass: 489.18
• IUPAC Name: 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: CN(C)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
• InChI: InChI=1S/C23H29Cl2N7O/c1-23(2,3)31-22(33)30-20-15(18-16(24)8-6-9-17(18)25)12-14-13-27-21(29-19(14)28-20)26-10-7-11-32(4)5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H3,26,27,28,29,30,31,33)
• InChIKey: MFSBWOHCIGSWTP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	5.28
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-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328139) is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

What is the SMILES notation for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The canonical SMILES for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is CN(C)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1.

What is the InChIKey of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The InChIKey is MFSBWOHCIGSWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N7O/c1-23(2,3)31-22(33)30-20-15(18-16(24)8-6-9-17(18)25)12-14-13-27-21(29-19(14)28-20)26-10-7-11-32(4)5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H3,26,27,28,29,30,31,33).

What are the key properties of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 490.44 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[3-(dimethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).