6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C33H31ClN6O2 — CID 54760180

About 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54760180) has the molecular formula C33H31ClN6O2 and a molecular weight of 579.10 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 54760180
• Molecular Formula: C33H31ClN6O2
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.22
• IUPAC Name: 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C5COc6ccccc6C5)c4n3)cc2)CC1
• InChI: InChI=1S/C33H31ClN6O2/c1-38-14-16-39(17-15-38)25-12-10-24(11-13-25)36-33-35-20-23-19-28(27-7-3-4-8-29(27)34)32(41)40(31(23)37-33)26-18-22-6-2-5-9-30(22)42-21-26/h2-13,19-20,26H,14-18,21H2,1H3,(H,35,36,37)
• InChIKey: ZTTSOGYLOHDDPH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	5.78
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 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 54760180) is 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C5COc6ccccc6C5)c4n3)cc2)CC1.

What is the InChIKey of 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZTTSOGYLOHDDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O2/c1-38-14-16-39(17-15-38)25-12-10-24(11-13-25)36-33-35-20-23-19-28(27-7-3-4-8-29(27)34)32(41)40(31(23)37-33)26-18-22-6-2-5-9-30(22)42-21-26/h2-13,19-20,26H,14-18,21H2,1H3,(H,35,36,37).

What are the key properties of 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 579.10 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-8-(3,4-dihydro-2H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54760180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).