[(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

C36H39F2N7O3 — CID 90757697

IUPAC[(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
SMILESCOc1nc(C2CC2)nc(OCC(F)F)c1CN1C[C@@H]2CN(C(=O)c3cnccn3)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C36H39F2N7O3/c1-47-34-28(35(48-23-31(37)38)42-33(41-34)26-12-13-26)21-43-19-27-20-44(36(46)29-18-39-14-15-40-29)16-17-45(27)30(22-43)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-11,14-15,18,26-27,30-32H,12-13,16-17,19-23H2,1H3/t27-,30+/m1/s1
InChIKeyVXYUDIPMTXPBRY-OFSOJUDTSA-N
MW655.75 g/mol
LogP4.64
Rot. Bonds11

About [(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

[(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 (PubChem CID 90757697) has the molecular formula C36H39F2N7O3 and a molecular weight of 655.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90757697
Molecular FormulaC36H39F2N7O3
Molecular Weight655.75 g/mol
Exact Mass655.31
IUPAC Name[(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
SMILESCOc1nc(C2CC2)nc(OCC(F)F)c1CN1C[C@@H]2CN(C(=O)c3cnccn3)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C36H39F2N7O3/c1-47-34-28(35(48-23-31(37)38)42-33(41-34)26-12-13-26)21-43-19-27-20-44(36(46)29-18-39-14-15-40-29)16-17-45(27)30(22-43)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-11,14-15,18,26-27,30-32H,12-13,16-17,19-23H2,1H3/t27-,30+/m1/s1
InChIKeyVXYUDIPMTXPBRY-OFSOJUDTSA-N
XLogP4.64
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.75
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1nc(C2CC2)nc(OCC(F)F)c1CN1C[C@@H]2CN(C(=O)c3cnccn3)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(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?
The InChIKey is VXYUDIPMTXPBRY-OFSOJUDTSA-N. The full InChI is InChI=1S/C36H39F2N7O3/c1-47-34-28(35(48-23-31(37)38)42-33(41-34)26-12-13-26)21-43-19-27-20-44(36(46)29-18-39-14-15-40-29)16-17-45(27)30(22-43)32(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-11,14-15,18,26-27,30-32H,12-13,16-17,19-23H2,1H3/t27-,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 655.75 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90757697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).