4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile

C26H25Cl2N7 — CID 58155978

IUPAC4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1
InChIInChI=1S/C26H25Cl2N7/c27-20-2-1-3-21(28)23(20)25-33-22-16-32-26(31-15-19-6-4-18(14-29)5-7-19)34-24(22)35(25)13-10-17-8-11-30-12-9-17/h1-7,16-17,30H,8-13,15H2,(H,31,32,34)
InChIKeySYIGIHUURCMRHO-UHFFFAOYSA-N
MW506.44 g/mol
LogP5.67
Rot. Bonds7

About 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile

4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile (PubChem CID 58155978) has the molecular formula C26H25Cl2N7 and a molecular weight of 506.44 g/mol. Its IUPAC name is 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile
PubChem CID58155978
Molecular FormulaC26H25Cl2N7
Molecular Weight506.44 g/mol
Exact Mass505.15
IUPAC Name4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1
InChIInChI=1S/C26H25Cl2N7/c27-20-2-1-3-21(28)23(20)25-33-22-16-32-26(31-15-19-6-4-18(14-29)5-7-19)34-24(22)35(25)13-10-17-8-11-30-12-9-17/h1-7,16-17,30H,8-13,15H2,(H,31,32,34)
InChIKeySYIGIHUURCMRHO-UHFFFAOYSA-N
XLogP5.67
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

Laduviglusib
CID 9956119
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
Diphenyl purine derivative 1
CID 71714624
2,4-Disubstituted Pyrimidine 2j
CID 5329423
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190878
(2-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744107
(3-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744270
(4-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24745529
2-(2,6-dichlorophenyl)-N-pyrimidin-4-yl-1H-imidazo[4,5-c]pyridin-4-amine
CID 53476104
4-N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]pyrimidine-4,6-diamine
CID 67383086
2-[[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]pyridine-4-carbonitrile
CID 67383227

Frequently Asked Questions

What is the IUPAC name of 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile (CID 58155978) is 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile is N#Cc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(CCC4CCNCC4)c3n2)cc1.
What is the InChIKey of 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile?
The InChIKey is SYIGIHUURCMRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N7/c27-20-2-1-3-21(28)23(20)25-33-22-16-32-26(31-15-19-6-4-18(14-29)5-7-19)34-24(22)35(25)13-10-17-8-11-30-12-9-17/h1-7,16-17,30H,8-13,15H2,(H,31,32,34).
What are the key properties of 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile?
4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile has a molecular weight of 506.44 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 58155978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).