(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone

C20H17ClN8O — CID 46092937

IUPAC(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCN(c2nc3nccc(-c4cccnc4)n3n2)CC1
InChIInChI=1S/C20H17ClN8O/c21-17-15(4-2-7-23-17)18(30)27-9-11-28(12-10-27)20-25-19-24-8-5-16(29(19)26-20)14-3-1-6-22-13-14/h1-8,13H,9-12H2
InChIKeyBESFQJBNQPLUCH-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.20
Rot. Bonds3

About (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone

(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 46092937) has the molecular formula C20H17ClN8O and a molecular weight of 420.86 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID46092937
Molecular FormulaC20H17ClN8O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
SMILESO=C(c1cccnc1Cl)N1CCN(c2nc3nccc(-c4cccnc4)n3n2)CC1
InChIInChI=1S/C20H17ClN8O/c21-17-15(4-2-7-23-17)18(30)27-9-11-28(12-10-27)20-25-19-24-8-5-16(29(19)26-20)14-3-1-6-22-13-14/h1-8,13H,9-12H2
InChIKeyBESFQJBNQPLUCH-UHFFFAOYSA-N
XLogP2.20
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.20
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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Related Compounds

(6-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092923
(2-chloro-3-pyridinyl)-[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092938
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 46092881
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092874
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9397141
methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
CID 46091447
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone (CID 46092937) is (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone is O=C(c1cccnc1Cl)N1CCN(c2nc3nccc(-c4cccnc4)n3n2)CC1.
What is the InChIKey of (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is BESFQJBNQPLUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O/c21-17-15(4-2-7-23-17)18(30)27-9-11-28(12-10-27)20-25-19-24-8-5-16(29(19)26-20)14-3-1-6-22-13-14/h1-8,13H,9-12H2.
What are the key properties of (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone?
(2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 420.86 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46092937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).