[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate

C17H17ClN6O3 — CID 45040708

IUPAC[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate
SMILES[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)C1([2H])[2H]
InChIInChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/i6D2,7D2,8D2,9D2
InChIKeyGBBSUAFBMRNDJC-COMRDEPKSA-N
MW396.86 g/mol
LogP1.57
Rot. Bonds2

About [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate

[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate (PubChem CID 45040708) has the molecular formula C17H17ClN6O3 and a molecular weight of 396.86 g/mol. Its IUPAC name is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate
PubChem CID45040708
Molecular FormulaC17H17ClN6O3
Molecular Weight396.86 g/mol
Exact Mass396.16
IUPAC Name[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate
SMILES[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)C1([2H])[2H]
InChIInChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/i6D2,7D2,8D2,9D2
InChIKeyGBBSUAFBMRNDJC-COMRDEPKSA-N
XLogP1.57
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate?
The IUPAC name of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate (CID 45040708) is [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate?
The canonical SMILES for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate is [2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)C1([2H])[2H].
What is the InChIKey of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate?
The InChIKey is GBBSUAFBMRNDJC-COMRDEPKSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/i6D2,7D2,8D2,9D2.
What are the key properties of [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate?
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate has a molecular weight of 396.86 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 45040708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).