[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C31H37N7O2 — CID 117085522

IUPAC[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C31H37N7O2/c1-36-17-19-37(20-18-36)31(39)24-14-12-23(13-15-24)28-34-29(32-16-21-40-26-10-6-3-7-11-26)27-30(35-28)38(22-33-27)25-8-4-2-5-9-25/h3,6-7,10-15,22,25H,2,4-5,8-9,16-21H2,1H3,(H,32,34,35)
InChIKeyUNRYPYJWZDYIAG-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.88
Rot. Bonds8

About [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117085522) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117085522
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C31H37N7O2/c1-36-17-19-37(20-18-36)31(39)24-14-12-23(13-15-24)28-34-29(32-16-21-40-26-10-6-3-7-11-26)27-30(35-28)38(22-33-27)25-8-4-2-5-9-25/h3,6-7,10-15,22,25H,2,4-5,8-9,16-21H2,1H3,(H,32,34,35)
InChIKeyUNRYPYJWZDYIAG-UHFFFAOYSA-N
XLogP4.88
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine
CID 117080754
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)purin-6-amine
CID 117089841
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine
CID 117087399
(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone
CID 117082688
4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
CID 117093893
[4-[7-cyclohexyl-2-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 137399594
[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079597
N-(1-benzylpiperidin-4-yl)-9-cyclohexyl-2-(4-methoxyphenyl)purin-6-amine
CID 117088891

Frequently Asked Questions

What is the IUPAC name of [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117085522) is [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(C5CCCCC5)c4n3)cc2)CC1.
What is the InChIKey of [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UNRYPYJWZDYIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-36-17-19-37(20-18-36)31(39)24-14-12-23(13-15-24)28-34-29(32-16-21-40-26-10-6-3-7-11-26)27-30(35-28)38(22-33-27)25-8-4-2-5-9-25/h3,6-7,10-15,22,25H,2,4-5,8-9,16-21H2,1H3,(H,32,34,35).
What are the key properties of [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 539.68 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117085522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).