1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea

C31H39N9O — CID 171546241

About 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea

1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea (PubChem CID 171546241) has the molecular formula C31H39N9O and a molecular weight of 553.72 g/mol. Its IUPAC name is 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea.

Molecular Properties

• Compound Name: 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea
• PubChem CID: 171546241
• Molecular Formula: C31H39N9O
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.33
• IUPAC Name: 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea
• SMILES: C#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3ccc(N4CCN(C)CC4)c(NCC4CCC4)c3)ncc12
• InChI: InChI=1S/C31H39N9O/c1-3-22-17-28(37-31(41)35-23-9-4-5-10-23)36-29-25(22)20-33-30(38-29)34-24-11-12-27(40-15-13-39(2)14-16-40)26(18-24)32-19-21-7-6-8-21/h1,11-12,17-18,20-21,23,32H,4-10,13-16,19H2,2H3,(H3,33,34,35,36,37,38,41)
• InChIKey: KCMCLCISONNRIK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 110.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea?

The IUPAC name of 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea (CID 171546241) is 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea.

What is the SMILES notation for 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea?

The canonical SMILES for 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea is C#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3ccc(N4CCN(C)CC4)c(NCC4CCC4)c3)ncc12.

What is the InChIKey of 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea?

The InChIKey is KCMCLCISONNRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O/c1-3-22-17-28(37-31(41)35-23-9-4-5-10-23)36-29-25(22)20-33-30(38-29)34-24-11-12-27(40-15-13-39(2)14-16-40)26(18-24)32-19-21-7-6-8-21/h1,11-12,17-18,20-21,23,32H,4-10,13-16,19H2,2H3,(H3,33,34,35,36,37,38,41).

What are the key properties of 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea?

1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea has a molecular weight of 553.72 g/mol, XLogP of 4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea is sourced from PubChem (CID 171546241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).