1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone

C34H41F2N5O4 — CID 87987359

About 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone

1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone (PubChem CID 87987359) has the molecular formula C34H41F2N5O4 and a molecular weight of 621.73 g/mol. Its IUPAC name is 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
• PubChem CID: 87987359
• Molecular Formula: C34H41F2N5O4
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.31
• IUPAC Name: 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCN2C(CN(Cc3c(OC)nc(C4CC4)nc3OCC(F)F)CC2C(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C34H41F2N5O4/c1-43-22-30(42)40-15-16-41-26(18-40)17-39(20-28(41)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24)19-27-33(44-2)37-32(25-13-14-25)38-34(27)45-21-29(35)36/h3-12,25-26,28-29,31H,13-22H2,1-2H3
• InChIKey: XHUYWNJCPNIWES-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone?

The IUPAC name of 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone (CID 87987359) is 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone?

The canonical SMILES for 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone is COCC(=O)N1CCN2C(CN(Cc3c(OC)nc(C4CC4)nc3OCC(F)F)CC2C(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone?

The InChIKey is XHUYWNJCPNIWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F2N5O4/c1-43-22-30(42)40-15-16-41-26(18-40)17-39(20-28(41)31(23-9-5-3-6-10-23)24-11-7-4-8-12-24)19-27-33(44-2)37-32(25-13-14-25)38-34(27)45-21-29(35)36/h3-12,25-26,28-29,31H,13-22H2,1-2H3.

What are the key properties of 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone?

1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone has a molecular weight of 621.73 g/mol, XLogP of 4.18, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone is sourced from PubChem (CID 87987359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).