7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

C24H23ClN10O2 — CID 155579847

IUPAC7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESNc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3ccncc3)CC2)c2nc(-c3ccccn3)nn12
InChIInChI=1S/C24H23ClN10O2/c25-18-17-21(30-24(26)35-22(17)29-20(31-35)16-3-1-2-6-28-16)34(19(18)23(36)37)14-11-32-9-12-33(13-10-32)15-4-7-27-8-5-15/h1-8H,9-14H2,(H2,26,30)(H,36,37)
InChIKeyLFOGFNOQFYXSJL-UHFFFAOYSA-N
MW518.97 g/mol
LogP2.29
Rot. Bonds6

About 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 155579847) has the molecular formula C24H23ClN10O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

Molecular Properties

Compound Name7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
PubChem CID155579847
Molecular FormulaC24H23ClN10O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESNc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3ccncc3)CC2)c2nc(-c3ccccn3)nn12
InChIInChI=1S/C24H23ClN10O2/c25-18-17-21(30-24(26)35-22(17)29-20(31-35)16-3-1-2-6-28-16)34(19(18)23(36)37)14-11-32-9-12-33(13-10-32)15-4-7-27-8-5-15/h1-8H,9-14H2,(H2,26,30)(H,36,37)
InChIKeyLFOGFNOQFYXSJL-UHFFFAOYSA-N
XLogP2.29
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid with MolForge

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Related Compounds

7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579800
7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
CID 155579688
12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 167320407
3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 20605048
7-amino-4-[5-[2-[3-[4-[2-[7-amino-11-(methylcarbamoyl)-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-1,3-oxazol-4-yl]-2-pyridinyl]-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579735
[3-[4-[2-(7-amino-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)ethyl]piperazin-1-yl]-4-fluorophenyl]-cyclopropylmethanol
CID 59295879
10-[2-[4-[2-fluoro-5-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 59295865
4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-methylbenzamide
CID 146467879
6-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)piperazin-1-yl]hexan-1-ol
CID 70352248
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide
CID 146468289
10-[2-[4-[2-fluoro-5-(2-methyl-1,3-thiazol-5-yl)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 59295875
5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
CID 146467313

Frequently Asked Questions

What is the IUPAC name of 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The IUPAC name of 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 155579847) is 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.
What is the SMILES notation for 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The canonical SMILES for 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is Nc1nc2c(c(Cl)c(C(=O)O)n2CCN2CCN(c3ccncc3)CC2)c2nc(-c3ccccn3)nn12.
What is the InChIKey of 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The InChIKey is LFOGFNOQFYXSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN10O2/c25-18-17-21(30-24(26)35-22(17)29-20(31-35)16-3-1-2-6-28-16)34(19(18)23(36)37)14-11-32-9-12-33(13-10-32)15-4-7-27-8-5-15/h1-8H,9-14H2,(H2,26,30)(H,36,37).
What are the key properties of 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid has a molecular weight of 518.97 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 155579847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).