7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H32N4O3 — CID 110261859

About 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 110261859) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 110261859
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COc1cccc(CN2C(=O)Cc3c(C)nc(C4CCCN(C5CCOCC5)C4)nc32)c1
• InChI: InChI=1S/C25H32N4O3/c1-17-22-14-23(30)29(15-18-5-3-7-21(13-18)31-2)25(22)27-24(26-17)19-6-4-10-28(16-19)20-8-11-32-12-9-20/h3,5,7,13,19-20H,4,6,8-12,14-16H2,1-2H3
• InChIKey: MALUSSHMOAOFFX-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 110261859) is 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1cccc(CN2C(=O)Cc3c(C)nc(C4CCCN(C5CCOCC5)C4)nc32)c1.

What is the InChIKey of 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is MALUSSHMOAOFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17-22-14-23(30)29(15-18-5-3-7-21(13-18)31-2)25(22)27-24(26-17)19-6-4-10-28(16-19)20-8-11-32-12-9-20/h3,5,7,13,19-20H,4,6,8-12,14-16H2,1-2H3.

What are the key properties of 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 436.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-methoxyphenyl)methyl]-4-methyl-2-[1-(oxan-4-yl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 110261859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).