1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea

C22H23N7O — CID 171546411

About 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 171546411) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
• PubChem CID: 171546411
• Molecular Formula: C22H23N7O
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.20
• IUPAC Name: 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea
• SMILES: C#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3cccc(NC)c3)ncc12
• InChI: InChI=1S/C22H23N7O/c1-3-14-11-19(28-22(30)26-15-7-4-5-8-15)27-20-18(14)13-24-21(29-20)25-17-10-6-9-16(12-17)23-2/h1,6,9-13,15,23H,4-5,7-8H2,2H3,(H3,24,25,26,27,28,29,30)
• InChIKey: XICPSQWQTUHFHW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 103.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The IUPAC name of 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 171546411) is 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea.

What is the SMILES notation for 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The canonical SMILES for 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea is C#Cc1cc(NC(=O)NC2CCCC2)nc2nc(Nc3cccc(NC)c3)ncc12.

What is the InChIKey of 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?

The InChIKey is XICPSQWQTUHFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-3-14-11-19(28-22(30)26-15-7-4-5-8-15)27-20-18(14)13-24-21(29-20)25-17-10-6-9-16(12-17)23-2/h1,6,9-13,15,23H,4-5,7-8H2,2H3,(H3,24,25,26,27,28,29,30).

What are the key properties of 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea?

1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 401.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[5-ethynyl-2-[3-(methylamino)anilino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 171546411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).