[4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone

C27H31FN6O — CID 46050250

About [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone

[4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone (PubChem CID 46050250) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
• PubChem CID: 46050250
• Molecular Formula: C27H31FN6O
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.25
• IUPAC Name: [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
• SMILES: Cc1ccc(N2CCN(c3nc4c(c(N(C)C)n3)CN(C(=O)c3ccccc3F)CC4)CC2)cc1
• InChI: InChI=1S/C27H31FN6O/c1-19-8-10-20(11-9-19)32-14-16-33(17-15-32)27-29-24-12-13-34(18-22(24)25(30-27)31(2)3)26(35)21-6-4-5-7-23(21)28/h4-11H,12-18H2,1-3H3
• InChIKey: IEIMBMXKLODFQM-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 55.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone?

The IUPAC name of [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone (CID 46050250) is [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone.

What is the SMILES notation for [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone?

The canonical SMILES for [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone is Cc1ccc(N2CCN(c3nc4c(c(N(C)C)n3)CN(C(=O)c3ccccc3F)CC4)CC2)cc1.

What is the InChIKey of [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone?

The InChIKey is IEIMBMXKLODFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-19-8-10-20(11-9-19)32-14-16-33(17-15-32)27-29-24-12-13-34(18-22(24)25(30-27)31(2)3)26(35)21-6-4-5-7-23(21)28/h4-11H,12-18H2,1-3H3.

What are the key properties of [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone?

[4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone has a molecular weight of 474.58 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 46050250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).