1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C36H42F3N7O — CID 162766734

About 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 162766734) has the molecular formula C36H42F3N7O and a molecular weight of 645.77 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 162766734
• Molecular Formula: C36H42F3N7O
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.34
• IUPAC Name: 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: Cc1ccc(C)c(C(F)(F)F)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C23CC4CC(CC(C4)C2)C3)C1=O
• InChI: InChI=1S/C36H42F3N7O/c1-22-4-5-23(2)31(30(22)36(37,38)39)45-21-27-20-40-33(41-28-6-8-29(9-7-28)44-12-10-43(3)11-13-44)42-32(27)46(34(45)47)35-17-24-14-25(18-35)16-26(15-24)19-35/h4-9,20,24-26H,10-19,21H2,1-3H3,(H,40,41,42)
• InChIKey: MSYUGUNBBHMJAX-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 162766734) is 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-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-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1ccc(C)c(C(F)(F)F)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C23CC4CC(CC(C4)C2)C3)C1=O.

What is the InChIKey of 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is MSYUGUNBBHMJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N7O/c1-22-4-5-23(2)31(30(22)36(37,38)39)45-21-27-20-40-33(41-28-6-8-29(9-7-28)44-12-10-43(3)11-13-44)42-32(27)46(34(45)47)35-17-24-14-25(18-35)16-26(15-24)19-35/h4-9,20,24-26H,10-19,21H2,1-3H3,(H,40,41,42).

What are the key properties of 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 645.77 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[3,6-dimethyl-2-(trifluoromethyl)phenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162766734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).