2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one

C21H21ClN6O4 — CID 134798301

IUPAC2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one
SMILESCOCCn1c(=O)c(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nc2cccnc21
InChIInChI=1S/C21H21ClN6O4/c1-32-12-11-28-18-15(3-2-6-23-18)25-17(21(28)31)20(30)27-9-7-26(8-10-27)19(29)14-4-5-16(22)24-13-14/h2-6,13H,7-12H2,1H3
InChIKeyIZMLDZYFRLIQIB-UHFFFAOYSA-N
MW456.89 g/mol
LogP1.08
Rot. Bonds5

About 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one

2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one (PubChem CID 134798301) has the molecular formula C21H21ClN6O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one
PubChem CID134798301
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Name2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one
SMILESCOCCn1c(=O)c(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nc2cccnc21
InChIInChI=1S/C21H21ClN6O4/c1-32-12-11-28-18-15(3-2-6-23-18)25-17(21(28)31)20(30)27-9-7-26(8-10-27)19(29)14-4-5-16(22)24-13-14/h2-6,13H,7-12H2,1H3
InChIKeyIZMLDZYFRLIQIB-UHFFFAOYSA-N
XLogP1.08
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 51.08
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 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one (CID 134798301) is 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one is COCCn1c(=O)c(C(=O)N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nc2cccnc21.
What is the InChIKey of 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one?
The InChIKey is IZMLDZYFRLIQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-32-12-11-28-18-15(3-2-6-23-18)25-17(21(28)31)20(30)27-9-7-26(8-10-27)19(29)14-4-5-16(22)24-13-14/h2-6,13H,7-12H2,1H3.
What are the key properties of 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one?
2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one has a molecular weight of 456.89 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-(2-methoxyethyl)pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 134798301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).