1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea

C30H44N8O — CID 10602350

About 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 10602350) has the molecular formula C30H44N8O and a molecular weight of 532.74 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 10602350
• Molecular Formula: C30H44N8O
• Molecular Weight: 532.74 g/mol
• Exact Mass: 532.36
• IUPAC Name: 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: Cc1cc(C)c(C)c(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1C
• InChI: InChI=1S/C30H44N8O/c1-19-16-20(2)22(4)25(21(19)3)24-17-23-18-32-28(31-10-9-11-38-14-12-37(8)13-15-38)34-26(23)33-27(24)35-29(39)36-30(5,6)7/h16-18H,9-15H2,1-8H3,(H3,31,32,33,34,35,36,39)
• InChIKey: XTUXOBJKZJZVKD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.74
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?

The IUPAC name of 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea (CID 10602350) is 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea.

What is the SMILES notation for 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?

The canonical SMILES for 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea is Cc1cc(C)c(C)c(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1C.

What is the InChIKey of 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?

The InChIKey is XTUXOBJKZJZVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O/c1-19-16-20(2)22(4)25(21(19)3)24-17-23-18-32-28(31-10-9-11-38-14-12-37(8)13-15-38)34-26(23)33-27(24)35-29(39)36-30(5,6)7/h16-18H,9-15H2,1-8H3,(H3,31,32,33,34,35,36,39).

What are the key properties of 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea?

1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 532.74 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[2-[3-(4-methylpiperazin-1-yl)propylamino]-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 10602350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).