5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one

C30H30N6O2 — CID 171546686

About 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one

5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171546686) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171546686
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc(=O)n(-c2ccccc2)c2nc(Nc3ccc(N4CCC(N5CC(CO)C5)CC4)cc3)ncc12
• InChI: InChI=1S/C30H30N6O2/c1-2-22-16-28(38)36(26-6-4-3-5-7-26)29-27(22)17-31-30(33-29)32-23-8-10-24(11-9-23)34-14-12-25(13-15-34)35-18-21(19-35)20-37/h1,3-11,16-17,21,25,37H,12-15,18-20H2,(H,31,32,33)
• InChIKey: MHJXCFMYGNCILG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
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 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one (CID 171546686) is 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one is C#Cc1cc(=O)n(-c2ccccc2)c2nc(Nc3ccc(N4CCC(N5CC(CO)C5)CC4)cc3)ncc12.

What is the InChIKey of 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MHJXCFMYGNCILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-2-22-16-28(38)36(26-6-4-3-5-7-26)29-27(22)17-31-30(33-29)32-23-8-10-24(11-9-23)34-14-12-25(13-15-34)35-18-21(19-35)20-37/h1,3-11,16-17,21,25,37H,12-15,18-20H2,(H,31,32,33).

What are the key properties of 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one?

5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 506.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171546686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).