2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid

C26H30N6O3 — CID 142786616

IUPAC2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
SMILESCc1c(Nc2cc(-c3cc(C(=O)O)cc(N4CCNCC4)n3)ccn2)cccc1C(=O)NC(C)C
InChIInChI=1S/C26H30N6O3/c1-16(2)29-25(33)20-5-4-6-21(17(20)3)30-23-14-18(7-8-28-23)22-13-19(26(34)35)15-24(31-22)32-11-9-27-10-12-32/h4-8,13-16,27H,9-12H2,1-3H3,(H,28,30)(H,29,33)(H,34,35)
InChIKeyOBVWOTCQABSAJR-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.44
Rot. Bonds7

About 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid

2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid (PubChem CID 142786616) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
PubChem CID142786616
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid
SMILESCc1c(Nc2cc(-c3cc(C(=O)O)cc(N4CCNCC4)n3)ccn2)cccc1C(=O)NC(C)C
InChIInChI=1S/C26H30N6O3/c1-16(2)29-25(33)20-5-4-6-21(17(20)3)30-23-14-18(7-8-28-23)22-13-19(26(34)35)15-24(31-22)32-11-9-27-10-12-32/h4-8,13-16,27H,9-12H2,1-3H3,(H,28,30)(H,29,33)(H,34,35)
InChIKeyOBVWOTCQABSAJR-UHFFFAOYSA-N
XLogP3.44
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid (CID 142786616) is 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid is Cc1c(Nc2cc(-c3cc(C(=O)O)cc(N4CCNCC4)n3)ccn2)cccc1C(=O)NC(C)C.
What is the InChIKey of 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
The InChIKey is OBVWOTCQABSAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16(2)29-25(33)20-5-4-6-21(17(20)3)30-23-14-18(7-8-28-23)22-13-19(26(34)35)15-24(31-22)32-11-9-27-10-12-32/h4-8,13-16,27H,9-12H2,1-3H3,(H,28,30)(H,29,33)(H,34,35).
What are the key properties of 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid?
2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid has a molecular weight of 474.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-3-(propan-2-ylcarbamoyl)anilino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 142786616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).