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

C35H39F2N7O4 — CID 87987807

IUPAC[(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone
SMILESCCOc1nc(OC)c(CN2CC(C(c3ccccc3)c3ccccc3)N3CCN(C(=O)c4cnccn4)C[C@H]3C2)c(OCC(F)F)n1
InChIInChI=1S/C35H39F2N7O4/c1-3-47-35-40-32(46-2)27(33(41-35)48-23-30(36)37)21-42-19-26-20-43(34(45)28-18-38-14-15-39-28)16-17-44(26)29(22-42)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18,26,29-31H,3,16-17,19-23H2,1-2H3/t26-,29?/m1/s1
InChIKeyFLGVXSMOJDILBM-QZWVJJBASA-N
MW659.74 g/mol
LogP4.16
Rot. Bonds12

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

[(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone (PubChem CID 87987807) has the molecular formula C35H39F2N7O4 and a molecular weight of 659.74 g/mol. Its IUPAC name is [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone
PubChem CID87987807
Molecular FormulaC35H39F2N7O4
Molecular Weight659.74 g/mol
Exact Mass659.30
IUPAC Name[(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone
SMILESCCOc1nc(OC)c(CN2CC(C(c3ccccc3)c3ccccc3)N3CCN(C(=O)c4cnccn4)C[C@H]3C2)c(OCC(F)F)n1
InChIInChI=1S/C35H39F2N7O4/c1-3-47-35-40-32(46-2)27(33(41-35)48-23-30(36)37)21-42-19-26-20-43(34(45)28-18-38-14-15-39-28)16-17-44(26)29(22-42)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18,26,29-31H,3,16-17,19-23H2,1-2H3/t26-,29?/m1/s1
InChIKeyFLGVXSMOJDILBM-QZWVJJBASA-N
XLogP4.16
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone (CID 87987807) is [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone is CCOc1nc(OC)c(CN2CC(C(c3ccccc3)c3ccccc3)N3CCN(C(=O)c4cnccn4)C[C@H]3C2)c(OCC(F)F)n1.
What is the InChIKey of [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone?
The InChIKey is FLGVXSMOJDILBM-QZWVJJBASA-N. The full InChI is InChI=1S/C35H39F2N7O4/c1-3-47-35-40-32(46-2)27(33(41-35)48-23-30(36)37)21-42-19-26-20-43(34(45)28-18-38-14-15-39-28)16-17-44(26)29(22-42)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18,26,29-31H,3,16-17,19-23H2,1-2H3/t26-,29?/m1/s1.
What are the key properties of [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone?
[(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone has a molecular weight of 659.74 g/mol, XLogP of 4.16, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aR)-4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2-ethoxy-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 87987807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).