N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide

C22H31N5O — CID 109239859

IUPACN-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1cncc(Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H31N5O/c1-17(2)8-9-24-22(28)18-14-20(16-23-15-18)25-19-4-6-21(7-5-19)27-12-10-26(3)11-13-27/h4-7,14-17,25H,8-13H2,1-3H3,(H,24,28)
InChIKeyBQSHCDVGIFXMSG-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.35
Rot. Bonds7

About N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide

N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide (PubChem CID 109239859) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
PubChem CID109239859
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1cncc(Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H31N5O/c1-17(2)8-9-24-22(28)18-14-20(16-23-15-18)25-19-4-6-21(7-5-19)27-12-10-26(3)11-13-27/h4-7,14-17,25H,8-13H2,1-3H3,(H,24,28)
InChIKeyBQSHCDVGIFXMSG-UHFFFAOYSA-N
XLogP3.35
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-methylpiperazin-1-yl)anilino]-N-propylpyridine-3-carboxamide
CID 109222918
N-[3-(dimethylamino)propyl]-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 109229856
N,N-diethyl-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 109238842
(4-methylpiperazin-1-yl)-[5-[4-(4-methylpiperazin-1-yl)anilino]-3-pyridinyl]methanone
CID 109230198
N-[2-(dimethylamino)ethyl]-5-(4-piperidin-1-ylanilino)pyridine-3-carboxamide
CID 109229226
N-(3-methylbutyl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228614
N-[3-(dimethylamino)propyl]-5-(4-pyrrolidin-1-ylanilino)pyridine-3-carboxamide
CID 109229852
N-(3-methylbutyl)-5-[4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109238422
N-(3-methylbutyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253878
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101872
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide
CID 109238474
N-butan-2-yl-5-[4-(4-methylpiperidin-1-yl)anilino]pyridine-3-carboxamide
CID 109225266

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide (CID 109239859) is N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide is CC(C)CCNC(=O)c1cncc(Nc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
The InChIKey is BQSHCDVGIFXMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-17(2)8-9-24-22(28)18-14-20(16-23-15-18)25-19-4-6-21(7-5-19)27-12-10-26(3)11-13-27/h4-7,14-17,25H,8-13H2,1-3H3,(H,24,28).
What are the key properties of N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide?
N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 109239859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).