2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid

C23H31N5O2 — CID 142786617

IUPAC2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid
SMILESCC1(C)CN(c2cc(C(=O)O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIInChI=1S/C23H31N5O2/c1-23(2)15-28(11-10-25-23)21-14-17(22(29)30)12-19(27-21)16-8-9-24-20(13-16)26-18-6-4-3-5-7-18/h8-9,12-14,18,25H,3-7,10-11,15H2,1-2H3,(H,24,26)(H,29,30)
InChIKeyDBIQVAVFKLGXRP-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.77
Rot. Bonds5

About 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid

2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid (PubChem CID 142786617) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid
PubChem CID142786617
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid
SMILESCC1(C)CN(c2cc(C(=O)O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIInChI=1S/C23H31N5O2/c1-23(2)15-28(11-10-25-23)21-14-17(22(29)30)12-19(27-21)16-8-9-24-20(13-16)26-18-6-4-3-5-7-18/h8-9,12-14,18,25H,3-7,10-11,15H2,1-2H3,(H,24,26)(H,29,30)
InChIKeyDBIQVAVFKLGXRP-UHFFFAOYSA-N
XLogP3.77
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid (CID 142786617) is 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid is CC1(C)CN(c2cc(C(=O)O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1.
What is the InChIKey of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid?
The InChIKey is DBIQVAVFKLGXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-23(2)15-28(11-10-25-23)21-14-17(22(29)30)12-19(27-21)16-8-9-24-20(13-16)26-18-6-4-3-5-7-18/h8-9,12-14,18,25H,3-7,10-11,15H2,1-2H3,(H,24,26)(H,29,30).
What are the key properties of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid?
2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-(3,3-dimethylpiperazin-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 142786617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).