3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C36H45N7O2 — CID 162766748

About 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 162766748) has the molecular formula C36H45N7O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 162766748
• Molecular Formula: C36H45N7O2
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.36
• IUPAC Name: 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COCCc1cccc(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC3C5)C4)C2=O)c1C
• InChI: InChI=1S/C36H45N7O2/c1-24-27(11-16-45-3)5-4-6-32(24)42-23-28-22-37-34(38-30-7-9-31(10-8-30)41-14-12-40(2)13-15-41)39-33(28)43(35(42)44)36-20-25-17-26(21-36)19-29(36)18-25/h4-10,22,25-26,29H,11-21,23H2,1-3H3,(H,37,38,39)
• InChIKey: NRCUZWQOCNZHPJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	5.99
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 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 162766748) is 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COCCc1cccc(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC3C5)C4)C2=O)c1C.

What is the InChIKey of 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is NRCUZWQOCNZHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O2/c1-24-27(11-16-45-3)5-4-6-32(24)42-23-28-22-37-34(38-30-7-9-31(10-8-30)41-14-12-40(2)13-15-41)39-33(28)43(35(42)44)36-20-25-17-26(21-36)19-29(36)18-25/h4-10,22,25-26,29H,11-21,23H2,1-3H3,(H,37,38,39).

What are the key properties of 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 607.80 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-methoxyethyl)-2-methylphenyl]-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162766748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).