4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide

C24H31IN7O2P — CID 144961967

IUPAC4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide
SMILESO=CCCCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1
InChIInChI=1S/C24H31IN7O2P/c25-35-32-16-27-20-21(28-18-8-4-3-5-9-18)30-24(31-22(20)32)29-19-12-10-17(11-13-19)23(34)26-14-6-1-2-7-15-33/h10-13,15-16,18,35H,1-9,14H2,(H,26,34)(H2,28,29,30,31)
InChIKeyPEVDLIDABRDQFF-UHFFFAOYSA-N
MW607.44 g/mol
LogP5.60
Rot. Bonds12

About 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide

4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide (PubChem CID 144961967) has the molecular formula C24H31IN7O2P and a molecular weight of 607.44 g/mol. Its IUPAC name is 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide.

Molecular Properties

Compound Name4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide
PubChem CID144961967
Molecular FormulaC24H31IN7O2P
Molecular Weight607.44 g/mol
Exact Mass607.13
IUPAC Name4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide
SMILESO=CCCCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1
InChIInChI=1S/C24H31IN7O2P/c25-35-32-16-27-20-21(28-18-8-4-3-5-9-18)30-24(31-22(20)32)29-19-12-10-17(11-13-19)23(34)26-14-6-1-2-7-15-33/h10-13,15-16,18,35H,1-9,14H2,(H,26,34)(H2,28,29,30,31)
InChIKeyPEVDLIDABRDQFF-UHFFFAOYSA-N
XLogP5.60
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.44
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid
CID 144961945
ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
CID 144961981
methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961958
methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 126710743
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
2-[4-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenyl]piperazin-1-yl]acetic acid
CID 118515627
methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
CID 126710787
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide
CID 23787429
5-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pent-4-enal
CID 173224325
4-[[4-(cyclopropylamino)furo[3,2-d]pyrimidin-2-yl]amino]-N-(3-methoxypropyl)benzamide
CID 68753239

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide?
The IUPAC name of 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide (CID 144961967) is 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide.
What is the SMILES notation for 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide?
The canonical SMILES for 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide is O=CCCCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1.
What is the InChIKey of 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide?
The InChIKey is PEVDLIDABRDQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN7O2P/c25-35-32-16-27-20-21(28-18-8-4-3-5-9-18)30-24(31-22(20)32)29-19-12-10-17(11-13-19)23(34)26-14-6-1-2-7-15-33/h10-13,15-16,18,35H,1-9,14H2,(H,26,34)(H2,28,29,30,31).
What are the key properties of 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide?
4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide has a molecular weight of 607.44 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide is sourced from PubChem (CID 144961967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).