ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide

C26H40I2N8O3P2 — CID 144961958

IUPACethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
SMILESCC.CN1CCC(Nc2nc(Nc3ccc(OCCCCCCC(=O)NOPI)cc3)nc3c2ncn3PI)CC1
InChIInChI=1S/C24H34I2N8O3P2.C2H6/c1-33-13-11-18(12-14-33)28-22-21-23(34(38-25)16-27-21)31-24(30-22)29-17-7-9-19(10-8-17)36-15-5-3-2-4-6-20(35)32-37-39-26;1-2/h7-10,16,18,38-39H,2-6,11-15H2,1H3,(H,32,35)(H2,28,29,30,31);1-2H3
InChIKeyPHMGVFZKXQQKRS-UHFFFAOYSA-N
MW828.41 g/mol
LogP7.21
Rot. Bonds15

About ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide

ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide (PubChem CID 144961958) has the molecular formula C26H40I2N8O3P2 and a molecular weight of 828.41 g/mol. Its IUPAC name is ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide.

Molecular Properties

Compound Nameethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
PubChem CID144961958
Molecular FormulaC26H40I2N8O3P2
Molecular Weight828.41 g/mol
Exact Mass828.08
IUPAC Nameethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
SMILESCC.CN1CCC(Nc2nc(Nc3ccc(OCCCCCCC(=O)NOPI)cc3)nc3c2ncn3PI)CC1
InChIInChI=1S/C24H34I2N8O3P2.C2H6/c1-33-13-11-18(12-14-33)28-22-21-23(34(38-25)16-27-21)31-24(30-22)29-17-7-9-19(10-8-17)36-15-5-3-2-4-6-20(35)32-37-39-26;1-2/h7-10,16,18,38-39H,2-6,11-15H2,1H3,(H,32,35)(H2,28,29,30,31);1-2H3
InChIKeyPHMGVFZKXQQKRS-UHFFFAOYSA-N
XLogP7.21
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.41
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-[4-[[6-(cyclohexylamino)-9-methylphosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 134260843
ethane;methyl 7-[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]phenyl]sulfanylheptanoate
CID 144961981
6-[[4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]benzoyl]amino]hexanoic acid
CID 144961945
methyl 7-[4-[[6-[cyclohexyl(methyl)amino]-9-iodophosphanylpurin-2-yl]amino]phenoxy]heptanoate
CID 126710743
7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
CID 118515604
methyl 7-[4-[[4-(cyclohexylamino)-1-iodophosphanylimidazo[4,5-c]pyridin-6-yl]amino]phenoxy]heptanoate
CID 126710787
4-[[6-(cyclohexylamino)-9-iodophosphanylpurin-2-yl]amino]-N-(6-oxohexyl)benzamide
CID 144961967
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
methyl 7-[4-[(9-iodophosphanylpurin-2-yl)amino]phenoxy]heptanoate
CID 126710758
7-[4-[[6-(cyclohexa-1,5-dien-1-ylmethyl)-7H-purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide
CID 144961977
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate
CID 69021932

Frequently Asked Questions

What is the IUPAC name of ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide?
The IUPAC name of ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide (CID 144961958) is ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide.
What is the SMILES notation for ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide?
The canonical SMILES for ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide is CC.CN1CCC(Nc2nc(Nc3ccc(OCCCCCCC(=O)NOPI)cc3)nc3c2ncn3PI)CC1.
What is the InChIKey of ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide?
The InChIKey is PHMGVFZKXQQKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34I2N8O3P2.C2H6/c1-33-13-11-18(12-14-33)28-22-21-23(34(38-25)16-27-21)31-24(30-22)29-17-7-9-19(10-8-17)36-15-5-3-2-4-6-20(35)32-37-39-26;1-2/h7-10,16,18,38-39H,2-6,11-15H2,1H3,(H,32,35)(H2,28,29,30,31);1-2H3.
What are the key properties of ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide?
ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide has a molecular weight of 828.41 g/mol, XLogP of 7.21, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-[4-[[9-iodophosphanyl-6-[(1-methylpiperidin-4-yl)amino]purin-2-yl]amino]phenoxy]-N-iodophosphanyloxyheptanamide is sourced from PubChem (CID 144961958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).