7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide

C25H30IN6O3P — CID 144961977

IUPAC7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
SMILESO=C(CCCCCCOc1ccc(Nc2nc(CC3=CCCC=C3)c3[nH]cnc3n2)cc1)NOPI
InChIInChI=1S/C25H30IN6O3P/c26-36-35-32-22(33)10-6-1-2-7-15-34-20-13-11-19(12-14-20)29-25-30-21(16-18-8-4-3-5-9-18)23-24(31-25)28-17-27-23/h4,8-9,11-14,17,36H,1-3,5-7,10,15-16H2,(H,32,33)(H2,27,28,29,30,31)
InChIKeyLNNYCYBXVGQXIK-UHFFFAOYSA-N
MW620.43 g/mol
LogP6.24
Rot. Bonds14

About 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide

7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide (PubChem CID 144961977) has the molecular formula C25H30IN6O3P and a molecular weight of 620.43 g/mol. Its IUPAC name is 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide.

Molecular Properties

Compound Name7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
PubChem CID144961977
Molecular FormulaC25H30IN6O3P
Molecular Weight620.43 g/mol
Exact Mass620.12
IUPAC Name7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
SMILESO=C(CCCCCCOc1ccc(Nc2nc(CC3=CCCC=C3)c3[nH]cnc3n2)cc1)NOPI
InChIInChI=1S/C25H30IN6O3P/c26-36-35-32-22(33)10-6-1-2-7-15-34-20-13-11-19(12-14-20)29-25-30-21(16-18-8-4-3-5-9-18)23-24(31-25)28-17-27-23/h4,8-9,11-14,17,36H,1-3,5-7,10,15-16H2,(H,32,33)(H2,27,28,29,30,31)
InChIKeyLNNYCYBXVGQXIK-UHFFFAOYSA-N
XLogP6.24
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.43
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
CID 118515637
8-[4-[(6-benzyl-7H-purin-2-yl)amino]phenoxy]-1-hydroxyoctan-2-one;9-[4-[(6-benzyl-7H-purin-2-yl)amino]phenoxy]nonan-3-one
CID 160635598
7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118518128
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide
CID 118518101
N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide
CID 118518111
ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961958
7-[4-[[7-(cyclohexylamino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118515681
N-[4-(3-aminopropoxy)phenyl]-6-cyclohexyl-7H-purin-2-amine
CID 68754960
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-8-hydroxyoctanamide;hydrochloride
CID 175058647
6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one
CID 144937307
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide?
The IUPAC name of 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide (CID 144961977) is 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide.
What is the SMILES notation for 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide?
The canonical SMILES for 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide is O=C(CCCCCCOc1ccc(Nc2nc(CC3=CCCC=C3)c3[nH]cnc3n2)cc1)NOPI.
What is the InChIKey of 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide?
The InChIKey is LNNYCYBXVGQXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30IN6O3P/c26-36-35-32-22(33)10-6-1-2-7-15-34-20-13-11-19(12-14-20)29-25-30-21(16-18-8-4-3-5-9-18)23-24(31-25)28-17-27-23/h4,8-9,11-14,17,36H,1-3,5-7,10,15-16H2,(H,32,33)(H2,27,28,29,30,31).
What are the key properties of 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide?
7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide has a molecular weight of 620.43 g/mol, XLogP of 6.24, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide is sourced from PubChem (CID 144961977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).