1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride

C33H43Cl2F2N5O5 — CID 87987716

IUPAC1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride
SMILESCOCCC(=O)N1CCN2C(CN(Cc3c(OC)nc(OC)nc3OCC(F)F)CC2C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C33H41F2N5O5.2ClH/c1-42-17-14-29(41)39-15-16-40-25(19-39)18-38(20-26-31(43-2)36-33(44-3)37-32(26)45-22-28(34)35)21-27(40)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24;;/h4-13,25,27-28,30H,14-22H2,1-3H3;2*1H
InChIKeyZSUQUTBCPYKURG-UHFFFAOYSA-N
MW698.64 g/mol
LogP4.55
Rot. Bonds13

About 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride

1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride (PubChem CID 87987716) has the molecular formula C33H43Cl2F2N5O5 and a molecular weight of 698.64 g/mol. Its IUPAC name is 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride
PubChem CID87987716
Molecular FormulaC33H43Cl2F2N5O5
Molecular Weight698.64 g/mol
Exact Mass697.26
IUPAC Name1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride
SMILESCOCCC(=O)N1CCN2C(CN(Cc3c(OC)nc(OC)nc3OCC(F)F)CC2C(c2ccccc2)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C33H41F2N5O5.2ClH/c1-42-17-14-29(41)39-15-16-40-25(19-39)18-38(20-26-31(43-2)36-33(44-3)37-32(26)45-22-28(34)35)21-27(40)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24;;/h4-13,25,27-28,30H,14-22H2,1-3H3;2*1H
InChIKeyZSUQUTBCPYKURG-UHFFFAOYSA-N
XLogP4.55
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[(4R,9aR)-4-benzhydryl-2-[[4-(2-fluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxypropan-1-one
CID 91220509
1-[4-benzhydryl-2-[[2-(2-fluoroethoxy)-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one
CID 87987353
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
[(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
[(4R,9aR)-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]-pyrazin-2-ylmethanone
CID 90757697
N-[1-[(4R,9aR)-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]-3-hydroxy-1-oxobutan-2-yl]acetamide
CID 91583736
1-[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-2,2,2-trifluoroethanone
CID 86600063
1-[(6R,9aR)-6-benzhydryl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]-3-methoxypropan-1-one;dihydrochloride
CID 86600045
[4-benzhydryl-2-[[2-(2-fluoroethoxy)-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(oxolan-2-yl)methanone
CID 87987939
[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone
CID 90896511
[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1,3-dioxan-5-yl)methanone
CID 91316148
1-[4-benzhydryl-2-[(2,4,6-trimethoxyphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]ethanone;dihydrochloride
CID 22674941

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride?
The IUPAC name of 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride (CID 87987716) is 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride is COCCC(=O)N1CCN2C(CN(Cc3c(OC)nc(OC)nc3OCC(F)F)CC2C(c2ccccc2)c2ccccc2)C1.Cl.Cl.
What is the InChIKey of 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride?
The InChIKey is ZSUQUTBCPYKURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N5O5.2ClH/c1-42-17-14-29(41)39-15-16-40-25(19-39)18-38(20-26-31(43-2)36-33(44-3)37-32(26)45-22-28(34)35)21-27(40)30(23-10-6-4-7-11-23)24-12-8-5-9-13-24;;/h4-13,25,27-28,30H,14-22H2,1-3H3;2*1H.
What are the key properties of 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride?
1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride has a molecular weight of 698.64 g/mol, XLogP of 4.55, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzhydryl-2-[[4-(2,2-difluoroethoxy)-2,6-dimethoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-methoxypropan-1-one;dihydrochloride is sourced from PubChem (CID 87987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).