8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C31H32N8O2 — CID 90210791

About 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210791) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90210791
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(-c2cocn2)cnc1-c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(CC2CC2)c1=O
• InChI: InChI=1S/C31H32N8O2/c1-20-13-22(27-18-41-19-34-27)15-32-28(20)26-14-23-16-33-31(36-29(23)39(30(26)40)17-21-3-4-21)35-24-5-7-25(8-6-24)38-11-9-37(2)10-12-38/h5-8,13-16,18-19,21H,3-4,9-12,17H2,1-2H3,(H,33,35,36)
• InChIKey: OLGWLGFDOQUSNK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 90210791) is 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(-c2cocn2)cnc1-c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(CC2CC2)c1=O.

What is the InChIKey of 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OLGWLGFDOQUSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-20-13-22(27-18-41-19-34-27)15-32-28(20)26-14-23-16-33-31(36-29(23)39(30(26)40)17-21-3-4-21)35-24-5-7-25(8-6-24)38-11-9-37(2)10-12-38/h5-8,13-16,18-19,21H,3-4,9-12,17H2,1-2H3,(H,33,35,36).

What are the key properties of 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 548.65 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).