8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C28H34N8O2 — CID 123365748

About 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one

8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 123365748) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• PubChem CID: 123365748
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one
• SMILES: C=CCN1CN(c2cccc(C(C)(C)O)n2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O
• InChI: InChI=1S/C28H34N8O2/c1-5-13-35-19-36(24-8-6-7-23(31-24)28(2,3)38)25-22(26(35)37)18-29-27(32-25)30-20-9-11-21(12-10-20)34-16-14-33(4)15-17-34/h5-12,18,38H,1,13-17,19H2,2-4H3,(H,29,30,32)
• InChIKey: LKTSDNJDIGLTPS-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The IUPAC name of 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 123365748) is 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

What is the SMILES notation for 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The canonical SMILES for 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one is C=CCN1CN(c2cccc(C(C)(C)O)n2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C1=O.

What is the InChIKey of 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

The InChIKey is LKTSDNJDIGLTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-5-13-35-19-36(24-8-6-7-23(31-24)28(2,3)38)25-22(26(35)37)18-29-27(32-25)30-20-9-11-21(12-10-20)34-16-14-33(4)15-17-34/h5-12,18,38H,1,13-17,19H2,2-4H3,(H,29,30,32).

What are the key properties of 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one?

8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 514.63 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 123365748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).