2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide

C21H21ClN6O — CID 46901544

IUPAC2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
SMILESNC(=O)c1cc(-c2ccnc(Nc3ccccc3Cl)c2)nc(N2CCNCC2)c1
InChIInChI=1S/C21H21ClN6O/c22-16-3-1-2-4-17(16)26-19-12-14(5-6-25-19)18-11-15(21(23)29)13-20(27-18)28-9-7-24-8-10-28/h1-6,11-13,24H,7-10H2,(H2,23,29)(H,25,26)
InChIKeyVDRJYOAEHZMFEB-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide

2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide (PubChem CID 46901544) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
PubChem CID46901544
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
SMILESNC(=O)c1cc(-c2ccnc(Nc3ccccc3Cl)c2)nc(N2CCNCC2)c1
InChIInChI=1S/C21H21ClN6O/c22-16-3-1-2-4-17(16)26-19-12-14(5-6-25-19)18-11-15(21(23)29)13-20(27-18)28-9-7-24-8-10-28/h1-6,11-13,24H,7-10H2,(H2,23,29)(H,25,26)
InChIKeyVDRJYOAEHZMFEB-UHFFFAOYSA-N
XLogP3.05
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

BPKDi
CID 46901383
Bisanilinopyrimidine, 6p
CID 70702144
5-Chloro-2-ethyl-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470666
5-Chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470667
5-Chloro-2-ethyl-9-methyl-13-[(phenylamino)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470669
[3-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]urea
CID 470748
13-[2-(2-Aminopyridin-4-yl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470751
13-[2-(4-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470756
13-[2-(3-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470757
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470758
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 34
CID 5327881
3-(2,6-Dichlorophenyl)-1-methyl-7-{[3-(4-methylpiperazin-1-yl)propyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328707

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide?
The IUPAC name of 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide (CID 46901544) is 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide?
The canonical SMILES for 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide is NC(=O)c1cc(-c2ccnc(Nc3ccccc3Cl)c2)nc(N2CCNCC2)c1.
What is the InChIKey of 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide?
The InChIKey is VDRJYOAEHZMFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c22-16-3-1-2-4-17(16)26-19-12-14(5-6-25-19)18-11-15(21(23)29)13-20(27-18)28-9-7-24-8-10-28/h1-6,11-13,24H,7-10H2,(H2,23,29)(H,25,26).
What are the key properties of 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide?
2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide has a molecular weight of 408.89 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroanilino)-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 46901544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).