3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile

C21H26ClN5 — CID 56584147

IUPAC3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile
SMILESCc1cccc(N2CCN(CCC(C)Nc3ccc(Cl)c(C#N)n3)CC2)c1
InChIInChI=1S/C21H26ClN5/c1-16-4-3-5-18(14-16)27-12-10-26(11-13-27)9-8-17(2)24-21-7-6-19(22)20(15-23)25-21/h3-7,14,17H,8-13H2,1-2H3,(H,24,25)
InChIKeyYFTMMQJHPNOLNN-UHFFFAOYSA-N
MW383.93 g/mol
LogP3.93
Rot. Bonds6

About 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile

3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile (PubChem CID 56584147) has the molecular formula C21H26ClN5 and a molecular weight of 383.93 g/mol. Its IUPAC name is 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile
PubChem CID56584147
Molecular FormulaC21H26ClN5
Molecular Weight383.93 g/mol
Exact Mass383.19
IUPAC Name3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile
SMILESCc1cccc(N2CCN(CCC(C)Nc3ccc(Cl)c(C#N)n3)CC2)c1
InChIInChI=1S/C21H26ClN5/c1-16-4-3-5-18(14-16)27-12-10-26(11-13-27)9-8-17(2)24-21-7-6-19(22)20(15-23)25-21/h3-7,14,17H,8-13H2,1-2H3,(H,24,25)
InChIKeyYFTMMQJHPNOLNN-UHFFFAOYSA-N
XLogP3.93
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyridine-2-carbonitrile
CID 130638110
3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46480147
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]pteridin-4-amine
CID 167762209
trans-(1S,2S)-2-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]cyclopropane-1-carboxamide
CID 36635694
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
CID 55680864
2-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55969249
3-(3-methylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662778
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55662630
3-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133282877
3-[(2-chlorophenyl)sulfonylamino]-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662536
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile (CID 56584147) is 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile is Cc1cccc(N2CCN(CCC(C)Nc3ccc(Cl)c(C#N)n3)CC2)c1.
What is the InChIKey of 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile?
The InChIKey is YFTMMQJHPNOLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5/c1-16-4-3-5-18(14-16)27-12-10-26(11-13-27)9-8-17(2)24-21-7-6-19(22)20(15-23)25-21/h3-7,14,17H,8-13H2,1-2H3,(H,24,25).
What are the key properties of 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile?
3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile has a molecular weight of 383.93 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 56584147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).