[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate

C21H21ClN6O3 — CID 178081899

IUPAC[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate
SMILESC#CC(CC)N1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H21ClN6O3/c1-3-15(4-2)26-9-11-27(12-10-26)21(30)31-20-18-17(23-7-8-24-18)19(29)28(20)16-6-5-14(22)13-25-16/h1,5-8,13,15,20H,4,9-12H2,2H3/t15?,20-/m0/s1
InChIKeyDARGECOFZBCMSA-MBABXSBOSA-N
MW440.89 g/mol
LogP2.35
Rot. Bonds4

About [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate

[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate (PubChem CID 178081899) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate
PubChem CID178081899
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate
SMILESC#CC(CC)N1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIInChI=1S/C21H21ClN6O3/c1-3-15(4-2)26-9-11-27(12-10-26)21(30)31-20-18-17(23-7-8-24-18)19(29)28(20)16-6-5-14(22)13-25-16/h1,5-8,13,15,20H,4,9-12H2,2H3/t15?,20-/m0/s1
InChIKeyDARGECOFZBCMSA-MBABXSBOSA-N
XLogP2.35
TPSA91.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-carbamoylpiperazine-1-carboxylate
CID 58819949
[(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
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3,5-dioxopiperazine-1-carbonyl)piperazine-1-carboxylate
CID 10052203
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-formylpiperazine-1-carboxylate;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] piperazine-1-carboxylate
CID 160530082
[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate
CID 10413662
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;3,3-diethyl-1H-pyridine-2,4-dione
CID 174805739
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
CID 45038909
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate;2-(formyloxymethyl)-2-hydroxybutanoic acid
CID 123524375
(2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
CID 25174869
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (4-methylpiperazin-1-yl) carbonate
CID 141224309
(5-oxo-6-pyridin-2-yl-7H-pyrrolo[3,4-b]pyrazin-7-yl) 4-methylpiperazine-1-carboxylate
CID 131667470
[6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 147799367

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-pent-1-yn-3-ylpiperazine-1-carboxylate?
The IUPAC name of [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate (CID 178081899) is [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate?
The canonical SMILES for [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate is C#CC(CC)N1CCN(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-pent-1-yn-3-ylpiperazine-1-carboxylate?
The InChIKey is DARGECOFZBCMSA-MBABXSBOSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-3-15(4-2)26-9-11-27(12-10-26)21(30)31-20-18-17(23-7-8-24-18)19(29)28(20)16-6-5-14(22)13-25-16/h1,5-8,13,15,20H,4,9-12H2,2H3/t15?,20-/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-pent-1-yn-3-ylpiperazine-1-carboxylate?
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-pent-1-yn-3-ylpiperazine-1-carboxylate has a molecular weight of 440.89 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-pent-1-yn-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 178081899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).