2,4-bis(2-anilino-3-pyridinyl)pentan-3-one

C27H26N4O — CID 152517216

IUPAC2,4-bis(2-anilino-3-pyridinyl)pentan-3-one
SMILESCC(C(=O)C(C)c1cccnc1Nc1ccccc1)c1cccnc1Nc1ccccc1
InChIInChI=1S/C27H26N4O/c1-19(23-15-9-17-28-26(23)30-21-11-5-3-6-12-21)25(32)20(2)24-16-10-18-29-27(24)31-22-13-7-4-8-14-22/h3-20H,1-2H3,(H,28,30)(H,29,31)
InChIKeyYGTTYJHELGYBOO-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.44
Rot. Bonds8

About 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one

2,4-bis(2-anilino-3-pyridinyl)pentan-3-one (PubChem CID 152517216) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(2-anilino-3-pyridinyl)pentan-3-one
PubChem CID152517216
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name2,4-bis(2-anilino-3-pyridinyl)pentan-3-one
SMILESCC(C(=O)C(C)c1cccnc1Nc1ccccc1)c1cccnc1Nc1ccccc1
InChIInChI=1S/C27H26N4O/c1-19(23-15-9-17-28-26(23)30-21-11-5-3-6-12-21)25(32)20(2)24-16-10-18-29-27(24)31-22-13-7-4-8-14-22/h3-20H,1-2H3,(H,28,30)(H,29,31)
InChIKeyYGTTYJHELGYBOO-UHFFFAOYSA-N
XLogP6.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chloroanilino)-3-pyridinyl]propanoic acid
CID 57005446
2,4-bis(2-anilinophenyl)pentan-3-one
CID 150203420
2-anilinopyridin-3-ol
CID 13314045
2-N,3-N-diphenylpyridine-2,3-diamine
CID 161485713
2-anilino-N-(4-methylphenyl)pyridine-3-carboxamide
CID 23632392
2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid
CID 155134049
2,4-dipyridin-2-ylpentan-3-one
CID 141048798
(2R)-2-[3-(pyridin-2-ylamino)phenyl]propanoic acid
CID 92845475
N'-(3-methyl-2-pyridinyl)-N-(2-propan-2-ylphenyl)oxamide
CID 108500634
2-(4-acetylanilino)pyridine-3-carboxylic acid
CID 14222049
2-anilino-N-(3-methyl-2-pyridinyl)acetamide
CID 60860277
2-(2-anilino-3-pyridinyl)acetaldehyde
CID 87549349

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one?
The IUPAC name of 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one (CID 152517216) is 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one?
The canonical SMILES for 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one is CC(C(=O)C(C)c1cccnc1Nc1ccccc1)c1cccnc1Nc1ccccc1.
What is the InChIKey of 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one?
The InChIKey is YGTTYJHELGYBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-19(23-15-9-17-28-26(23)30-21-11-5-3-6-12-21)25(32)20(2)24-16-10-18-29-27(24)31-22-13-7-4-8-14-22/h3-20H,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one?
2,4-bis(2-anilino-3-pyridinyl)pentan-3-one has a molecular weight of 422.53 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-anilino-3-pyridinyl)pentan-3-one is sourced from PubChem (CID 152517216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).