[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C26H27Cl2N5O — CID 58327899

About [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 58327899) has the molecular formula C26H27Cl2N5O and a molecular weight of 496.44 g/mol. Its IUPAC name is [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 58327899
• Molecular Formula: C26H27Cl2N5O
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.16
• IUPAC Name: [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)CC2)cc1
• InChI: InChI=1S/C26H27Cl2N5O/c1-18-2-5-22(6-3-18)31-10-12-32(13-11-31)26(34)19-15-24-25(30-16-19)29-8-9-33(24)17-20-14-21(27)4-7-23(20)28/h2-7,14-16H,8-13,17H2,1H3,(H,29,30)
• InChIKey: KTWUMQDHNWYEMV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 58327899) is [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)CC2)cc1.

What is the InChIKey of [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The InChIKey is KTWUMQDHNWYEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O/c1-18-2-5-22(6-3-18)31-10-12-32(13-11-31)26(34)19-15-24-25(30-16-19)29-8-9-33(24)17-20-14-21(27)4-7-23(20)28/h2-7,14-16H,8-13,17H2,1H3,(H,29,30).

What are the key properties of [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 496.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58327899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).