1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C₃₇H₄₇N₇O₂ — CID 169029761

About 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 169029761) has the molecular formula C₃₇H₄₇N₇O₂ and a molecular weight of 621.83 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 169029761
• Molecular Formula: C₃₇H₄₇N₇O₂
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.38
• IUPAC Name: 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COCc1c(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC(C5)C3)C4)C2=O)ccc(C)c1C
• InChI: InChI=1S/C37H47N7O2/c1-24-5-10-33(32(23-46-4)25(24)2)43-22-29-21-38-35(39-30-6-8-31(9-7-30)42-13-11-41(3)12-14-42)40-34(29)44(36(43)45)37-18-26-15-27(19-37)17-28(16-26)20-37/h5-10,21,26-28H,11-20,22-23H2,1-4H3,(H,38,39,40)
• InChIKey: LTMQGNZXBXPWJB-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 169029761) is 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COCc1c(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC(C5)C3)C4)C2=O)ccc(C)c1C.

What is the InChIKey of 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is LTMQGNZXBXPWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O2/c1-24-5-10-33(32(23-46-4)25(24)2)43-22-29-21-38-35(39-30-6-8-31(9-7-30)42-13-11-41(3)12-14-42)40-34(29)44(36(43)45)37-18-26-15-27(19-37)17-28(16-26)20-37/h5-10,21,26-28H,11-20,22-23H2,1-4H3,(H,38,39,40).

What are the key properties of 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 621.83 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[2-(methoxymethyl)-3,4-dimethylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 169029761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169029761 — identifiers, structure, computed properties (public domain)

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