[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate

C21H23ClN6O5 — CID 123893520

IUPAC[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate
SMILESC/C=C/OC=O.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O3.C4H6O2/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;1-2-3-6-4-5/h2-5,10,16H,6-9H2,1H3;2-4H,1H3/b;3-2+/t16-;/m0./s1
InChIKeyBPUVHNUZRXBGRR-DIOQJGMZSA-N
MW474.91 g/mol
LogP2.26
Rot. Bonds4

About [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate (PubChem CID 123893520) has the molecular formula C21H23ClN6O5 and a molecular weight of 474.91 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate.

Molecular Properties

Compound Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate
PubChem CID123893520
Molecular FormulaC21H23ClN6O5
Molecular Weight474.91 g/mol
Exact Mass474.14
IUPAC Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate
SMILESC/C=C/OC=O.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C17H17ClN6O3.C4H6O2/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;1-2-3-6-4-5/h2-5,10,16H,6-9H2,1H3;2-4H,1H3/b;3-2+/t16-;/m0./s1
InChIKeyBPUVHNUZRXBGRR-DIOQJGMZSA-N
XLogP2.26
TPSA118.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate?
The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate (CID 123893520) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate.
What is the SMILES notation for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate?
The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate is C/C=C/OC=O.CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.
What is the InChIKey of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate?
The InChIKey is BPUVHNUZRXBGRR-DIOQJGMZSA-N. The full InChI is InChI=1S/C17H17ClN6O3.C4H6O2/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;1-2-3-6-4-5/h2-5,10,16H,6-9H2,1H3;2-4H,1H3/b;3-2+/t16-;/m0./s1.
What are the key properties of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate?
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate has a molecular weight of 474.91 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;[(E)-prop-1-enyl] formate is sourced from PubChem (CID 123893520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).