8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one

C35H39N9O2 — CID 145360621

About 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one

8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one (PubChem CID 145360621) has the molecular formula C35H39N9O2 and a molecular weight of 617.76 g/mol. Its IUPAC name is 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one.

Molecular Properties

• Compound Name: 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one
• PubChem CID: 145360621
• Molecular Formula: C35H39N9O2
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.32
• IUPAC Name: 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2nc(-c3ccccc3)c(=O)n(-c3cccc(N)c3)c2n1
• InChI: InChI=1S/C35H39N9O2/c1-41-17-19-43(20-18-41)26-13-15-42(16-14-26)27-11-12-29(31(22-27)46-2)39-35-37-23-30-33(40-35)44(28-10-6-9-25(36)21-28)34(45)32(38-30)24-7-4-3-5-8-24/h3-12,21-23,26H,13-20,36H2,1-2H3,(H,37,39,40)
• InChIKey: HETLRNUWQZKJLU-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 117.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one?

The IUPAC name of 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one (CID 145360621) is 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one.

What is the SMILES notation for 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one?

The canonical SMILES for 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2nc(-c3ccccc3)c(=O)n(-c3cccc(N)c3)c2n1.

What is the InChIKey of 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one?

The InChIKey is HETLRNUWQZKJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O2/c1-41-17-19-43(20-18-41)26-13-15-42(16-14-26)27-11-12-29(31(22-27)46-2)39-35-37-23-30-33(40-35)44(28-10-6-9-25(36)21-28)34(45)32(38-30)24-7-4-3-5-8-24/h3-12,21-23,26H,13-20,36H2,1-2H3,(H,37,39,40).

What are the key properties of 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one?

8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one has a molecular weight of 617.76 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-aminophenyl)-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenylpteridin-7-one is sourced from PubChem (CID 145360621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).