3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H40N8O3 — CID 168801439

About 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 168801439) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 168801439
• Molecular Formula: C31H40N8O3
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.32
• IUPAC Name: 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(C3CN(C)CC3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
• InChI: InChI=1S/C31H40N8O3/c1-20-17-37(3)19-26(20)38-18-23-15-33-30(35-29(23)39(31(38)40)28-9-7-24(41-4)16-32-28)34-25-8-6-22(14-27(25)42-5)21-10-12-36(2)13-11-21/h6-9,14-16,20-21,26H,10-13,17-19H2,1-5H3,(H,33,34,35)
• InChIKey: POIWWXZGUGVRNP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 99.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 168801439) is 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(C3CN(C)CC3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.

What is the InChIKey of 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is POIWWXZGUGVRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-20-17-37(3)19-26(20)38-18-23-15-33-30(35-29(23)39(31(38)40)28-9-7-24(41-4)16-32-28)34-25-8-6-22(14-27(25)42-5)21-10-12-36(2)13-11-21/h6-9,14-16,20-21,26H,10-13,17-19H2,1-5H3,(H,33,34,35).

What are the key properties of 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 572.71 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 168801439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).