1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone

C26H26F2N4O3 — CID 46073848

About 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone

1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 46073848) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 46073848
• Molecular Formula: C26H26F2N4O3
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.20
• IUPAC Name: 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: COc1ccc(CC(=O)N2CCc3nc(N4CCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1
• InChI: InChI=1S/C26H26F2N4O3/c1-34-18-6-4-17(5-7-18)14-24(33)32-13-10-23-20(16-32)25(30-26(29-23)31-11-2-3-12-31)35-19-8-9-21(27)22(28)15-19/h4-9,15H,2-3,10-14,16H2,1H3
• InChIKey: SRCNVQZQIXATDV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone?

The IUPAC name of 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone (CID 46073848) is 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone?

The canonical SMILES for 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCc3nc(N4CCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1.

What is the InChIKey of 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone?

The InChIKey is SRCNVQZQIXATDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-34-18-6-4-17(5-7-18)14-24(33)32-13-10-23-20(16-32)25(30-26(29-23)31-11-2-3-12-31)35-19-8-9-21(27)22(28)15-19/h4-9,15H,2-3,10-14,16H2,1H3.

What are the key properties of 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone?

1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 480.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 46073848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).