6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid

C24H31IN7O3P — CID 144961945

IUPAC6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1
InChIInChI=1S/C24H31IN7O3P/c25-36-32-15-27-20-21(28-17-7-3-1-4-8-17)30-24(31-22(20)32)29-18-12-10-16(11-13-18)23(35)26-14-6-2-5-9-19(33)34/h10-13,15,17,36H,1-9,14H2,(H,26,35)(H,33,34)(H2,28,29,30,31)
InChIKeyHLMUFVNIDYBKOP-UHFFFAOYSA-N
MW623.44 g/mol
LogP5.48
Rot. Bonds12

About 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid

6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid (PubChem CID 144961945) has the molecular formula C24H31IN7O3P and a molecular weight of 623.44 g/mol. Its IUPAC name is 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid
PubChem CID144961945
Molecular FormulaC24H31IN7O3P
Molecular Weight623.44 g/mol
Exact Mass623.13
IUPAC Name6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1
InChIInChI=1S/C24H31IN7O3P/c25-36-32-15-27-20-21(28-17-7-3-1-4-8-17)30-24(31-22(20)32)29-18-12-10-16(11-13-18)23(35)26-14-6-2-5-9-19(33)34/h10-13,15,17,36H,1-9,14H2,(H,26,35)(H,33,34)(H2,28,29,30,31)
InChIKeyHLMUFVNIDYBKOP-UHFFFAOYSA-N
XLogP5.48
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.44
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid with MolForge

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Related Compounds

4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide
CID 144961967
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
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
4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid
CID 108796515
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclohexylamino)-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]benzamide
CID 23787429
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid (CID 144961945) is 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(PI)c3n2)cc1.
What is the InChIKey of 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid?
The InChIKey is HLMUFVNIDYBKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN7O3P/c25-36-32-15-27-20-21(28-17-7-3-1-4-8-17)30-24(31-22(20)32)29-18-12-10-16(11-13-18)23(35)26-14-6-2-5-9-19(33)34/h10-13,15,17,36H,1-9,14H2,(H,26,35)(H,33,34)(H2,28,29,30,31).
What are the key properties of 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid?
6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid has a molecular weight of 623.44 g/mol, XLogP of 5.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 144961945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).