(2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen

C21H26ClN5O — CID 161079652

IUPAC(2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
SMILESNc1ncccc1C(=O)c1cccc(N2CCNC(c3ccc(Cl)cc3)C2)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H20ClN5O.3H2/c22-15-8-6-14(7-9-15)18-13-27(12-11-24-18)19-5-1-4-17(26-19)20(28)16-3-2-10-25-21(16)23;;;/h1-10,18,24H,11-13H2,(H2,23,25);3*1H
InChIKeyUFSZMMBGTOJQOB-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.83
Rot. Bonds4

About (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen

(2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 161079652) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name(2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
PubChem CID161079652
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name(2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
SMILESNc1ncccc1C(=O)c1cccc(N2CCNC(c3ccc(Cl)cc3)C2)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C21H20ClN5O.3H2/c22-15-8-6-14(7-9-15)18-13-27(12-11-24-18)19-5-1-4-17(26-19)20(28)16-3-2-10-25-21(16)23;;;/h1-10,18,24H,11-13H2,(H2,23,25);3*1H
InChIKeyUFSZMMBGTOJQOB-UHFFFAOYSA-N
XLogP3.83
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-3-pyridinyl)-[6-[3-(3,4-dichlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen
CID 159979319
(2-amino-3-pyridinyl)-[6-(3-pyridin-3-ylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 160845215
(2-amino-3-pyridinyl)-[6-[3-(3-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 24996302
(2-amino-3-pyridinyl)-[6-[3-(2-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 24995354
[6-[3-(3-chlorophenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
CID 160802202
(2-amino-5-pyridin-4-yl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 157450285
(2-amino-3-pyridinyl)-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 157359647
(2-amino-5-pyridin-3-yl-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 24992175
[2-amino-5-(4-hydroxyphenyl)-3-pyridinyl]-[6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;molecular hydrogen
CID 161243728
[6-[3-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone
CID 160533261
(2-amino-3-pyridinyl)-[3-(1-fluoroethenyl)-6-[3-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]methanone
CID 44815918
(2-amino-3-pyridinyl)-[6-(2-methyl-5-phenylpiperazin-1-yl)-2-pyridinyl]methanone
CID 24996951

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen?
The IUPAC name of (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen (CID 161079652) is (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen.
What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen?
The canonical SMILES for (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen is Nc1ncccc1C(=O)c1cccc(N2CCNC(c3ccc(Cl)cc3)C2)n1.[H][H].[H][H].[H][H].
What is the InChIKey of (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen?
The InChIKey is UFSZMMBGTOJQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O.3H2/c22-15-8-6-14(7-9-15)18-13-27(12-11-24-18)19-5-1-4-17(26-19)20(28)16-3-2-10-25-21(16)23;;;/h1-10,18,24H,11-13H2,(H2,23,25);3*1H.
What are the key properties of (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen?
(2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 399.93 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-pyridinyl)-[6-[3-(4-chlorophenyl)piperazin-1-yl]-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 161079652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).