4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile

C20H26N6O2S — CID 130276452

IUPAC4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCS(=O)(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C20H26N6O2S/c1-29(27,28)26-10-8-25(9-11-26)17-5-3-16(4-6-17)24-20-18-12-15(13-21)2-7-19(18)22-14-23-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,22,23,24)
InChIKeyFODZOYACZQSCRY-UHFFFAOYSA-N
MW414.54 g/mol
LogP1.80
Rot. Bonds4

About 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile

4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile (PubChem CID 130276452) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
PubChem CID130276452
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Name4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
SMILESCS(=O)(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIInChI=1S/C20H26N6O2S/c1-29(27,28)26-10-8-25(9-11-26)17-5-3-16(4-6-17)24-20-18-12-15(13-21)2-7-19(18)22-14-23-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,22,23,24)
InChIKeyFODZOYACZQSCRY-UHFFFAOYSA-N
XLogP1.80
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Senexin A
CID 56927063
{4-[2-(4-Phenyl-piperazin-1-yl)-ethyl]-cyclohexyl}-quinazolin-4-yl-amine
CID 10740593
N,N-Dimethyl-C-[4-(4-phenylamino-quinazolin-2-ylamino)-phenyl]-methanesulfonamide
CID 44271542
4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391406
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
Methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
CID 139582016

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile (CID 130276452) is 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile is CS(=O)(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1.
What is the InChIKey of 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
The InChIKey is FODZOYACZQSCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-29(27,28)26-10-8-25(9-11-26)17-5-3-16(4-6-17)24-20-18-12-15(13-21)2-7-19(18)22-14-23-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,22,23,24).
What are the key properties of 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile?
4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile has a molecular weight of 414.54 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile is sourced from PubChem (CID 130276452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).