3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C33H39N7O3 — CID 163427013

About 3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 163427013) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is 3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-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-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 163427013
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: 3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-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(C3=C(C)C=CCC3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)c(OC)c4)nc32)nc1
• InChI: InChI=1S/C33H39N7O3/c1-21-7-6-8-22(2)30(21)39-20-24-18-35-32(37-31(24)40(33(39)41)29-12-10-26(42-4)19-34-29)36-25-9-11-27(28(17-25)43-5)23-13-15-38(3)16-14-23/h6-7,9-12,17-19,22-23H,8,13-16,20H2,1-5H3,(H,35,36,37)
• InChIKey: ANJVDUVOXJEHGB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-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-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 163427013) is 3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-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-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-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-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-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(C3=C(C)C=CCC3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)c(OC)c4)nc32)nc1.

What is the InChIKey of 3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ANJVDUVOXJEHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-21-7-6-8-22(2)30(21)39-20-24-18-35-32(37-31(24)40(33(39)41)29-12-10-26(42-4)19-34-29)36-25-9-11-27(28(17-25)43-5)23-13-15-38(3)16-14-23/h6-7,9-12,17-19,22-23H,8,13-16,20H2,1-5H3,(H,35,36,37).

What are the key properties of 3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-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 581.72 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-7-[3-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 163427013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).