(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one

C₃₁H₄₀N₆O₃ — CID 155523941

About (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one

(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one (PubChem CID 155523941) has the molecular formula C₃₁H₄₀N₆O₃ and a molecular weight of 544.70 g/mol. Its IUPAC name is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one.

Molecular Properties

• Compound Name: (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one
• PubChem CID: 155523941
• Molecular Formula: C₃₁H₄₀N₆O₃
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one
• SMILES: CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N2C
• InChI: InChI=1S/C31H40N6O3/c1-6-26-30(38)36(4)27-19-32-31(34-29(27)37(26)20-21-9-8-10-24(17-21)39-5)33-25-12-11-23(18-28(25)40-7-2)22-13-15-35(3)16-14-22/h8-12,17-19,22,26H,6-7,13-16,20H2,1-5H3,(H,32,33,34)/t26-/m1/s1
• InChIKey: MGKFGNOAYRBZEU-AREMUKBSSA-N
• XLogP: 5.20
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one?

The IUPAC name of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one (CID 155523941) is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one.

What is the SMILES notation for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one?

The canonical SMILES for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one is CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N2C.

What is the InChIKey of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one?

The InChIKey is MGKFGNOAYRBZEU-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-6-26-30(38)36(4)27-19-32-31(34-29(27)37(26)20-21-9-8-10-24(17-21)39-5)33-25-12-11-23(18-28(25)40-7-2)22-13-15-35(3)16-14-22/h8-12,17-19,22,26H,6-7,13-16,20H2,1-5H3,(H,32,33,34)/t26-/m1/s1.

What are the key properties of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one?

(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one has a molecular weight of 544.70 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 155523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155523941 — identifiers, structure, computed properties (public domain)

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