6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile

C22H19ClN6O — CID 44583522

IUPAC6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(-c3cccc(Cl)c3)cc2)c2ncn(CCCO)c2n1
InChIInChI=1S/C22H19ClN6O/c23-18-4-1-3-17(11-18)16-7-5-15(6-8-16)13-25-21-20-22(28-19(12-24)27-21)29(14-26-20)9-2-10-30/h1,3-8,11,14,30H,2,9-10,13H2,(H,25,27,28)
InChIKeyXVDFZQSDJGDASX-UHFFFAOYSA-N
MW418.89 g/mol
LogP4.01
Rot. Bonds7

About 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile

6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile (PubChem CID 44583522) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile
PubChem CID44583522
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Name6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(-c3cccc(Cl)c3)cc2)c2ncn(CCCO)c2n1
InChIInChI=1S/C22H19ClN6O/c23-18-4-1-3-17(11-18)16-7-5-15(6-8-16)13-25-21-20-22(28-19(12-24)27-21)29(14-26-20)9-2-10-30/h1,3-8,11,14,30H,2,9-10,13H2,(H,25,27,28)
InChIKeyXVDFZQSDJGDASX-UHFFFAOYSA-N
XLogP4.01
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile with MolForge

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Related Compounds

3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol
CID 44814858
6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile
CID 24776684
6-[(4-chlorophenyl)methylamino]-9-(pyridin-3-ylmethyl)purine-2-carbonitrile
CID 24778443
6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile
CID 171351992
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
CID 10503846
6-(benzylamino)-9-cyclopentylpurine-2-carbonitrile
CID 24778185
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244
9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
CID 44573846
[3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69195945
1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158069242
N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile?
The IUPAC name of 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile (CID 44583522) is 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile?
The canonical SMILES for 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile is N#Cc1nc(NCc2ccc(-c3cccc(Cl)c3)cc2)c2ncn(CCCO)c2n1.
What is the InChIKey of 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile?
The InChIKey is XVDFZQSDJGDASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O/c23-18-4-1-3-17(11-18)16-7-5-15(6-8-16)13-25-21-20-22(28-19(12-24)27-21)29(14-26-20)9-2-10-30/h1,3-8,11,14,30H,2,9-10,13H2,(H,25,27,28).
What are the key properties of 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile?
6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile has a molecular weight of 418.89 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-chlorophenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile is sourced from PubChem (CID 44583522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).