8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C27H28N6O2 — CID 46701166

About 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 46701166) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 46701166
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCOc6ccccc65)c4n3)cc2)CC1
• InChI: InChI=1S/C27H28N6O2/c1-31-13-15-32(16-14-31)21-9-7-20(8-10-21)29-27-28-18-19-6-11-25(34)33(26(19)30-27)23-12-17-35-24-5-3-2-4-22(23)24/h2-11,18,23H,12-17H2,1H3,(H,28,29,30)
• InChIKey: KNAYDANQVXSTIE-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 46701166) is 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCOc6ccccc65)c4n3)cc2)CC1.

What is the InChIKey of 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KNAYDANQVXSTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-31-13-15-32(16-14-31)21-9-7-20(8-10-21)29-27-28-18-19-6-11-25(34)33(26(19)30-27)23-12-17-35-24-5-3-2-4-22(23)24/h2-11,18,23H,12-17H2,1H3,(H,28,29,30).

What are the key properties of 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 468.56 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 46701166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).