6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine

C23H20ClN7O2 — CID 88616479

IUPAC6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine
SMILESCC(C)C(=O)CC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1.c1cnccn1
InChIInChI=1S/C19H16ClN5O2.C4H4N2/c1-10(2)13(26)9-12-16-17(22-8-7-21-16)19(27)25(12)15-6-4-11-3-5-14(20)23-18(11)24-15;1-2-6-4-3-5-1/h3-8,10,12H,9H2,1-2H3;1-4H
InChIKeyKNAXADRJIPDFFB-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.87
Rot. Bonds4

About 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine

6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine (PubChem CID 88616479) has the molecular formula C23H20ClN7O2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine.

Molecular Properties

Compound Name6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine
PubChem CID88616479
Molecular FormulaC23H20ClN7O2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine
SMILESCC(C)C(=O)CC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1.c1cnccn1
InChIInChI=1S/C19H16ClN5O2.C4H4N2/c1-10(2)13(26)9-12-16-17(22-8-7-21-16)19(27)25(12)15-6-4-11-3-5-14(20)23-18(11)24-15;1-2-6-4-3-5-1/h3-8,10,12H,9H2,1-2H3;1-4H
InChIKeyKNAXADRJIPDFFB-UHFFFAOYSA-N
XLogP3.87
TPSA114.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine?
The IUPAC name of 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine (CID 88616479) is 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine.
What is the SMILES notation for 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine?
The canonical SMILES for 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine is CC(C)C(=O)CC1c2nccnc2C(=O)N1c1ccc2ccc(Cl)nc2n1.c1cnccn1.
What is the InChIKey of 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine?
The InChIKey is KNAXADRJIPDFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2.C4H4N2/c1-10(2)13(26)9-12-16-17(22-8-7-21-16)19(27)25(12)15-6-4-11-3-5-14(20)23-18(11)24-15;1-2-6-4-3-5-1/h3-8,10,12H,9H2,1-2H3;1-4H.
What are the key properties of 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine?
6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine has a molecular weight of 461.91 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-1,8-naphthyridin-2-yl)-7-(3-methyl-2-oxobutyl)-7H-pyrrolo[3,4-b]pyrazin-5-one;pyrazine is sourced from PubChem (CID 88616479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).