2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol

C24H35N8O3+ — CID 123232202

IUPAC2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol
SMILESCOc1cc(N2CCCN(CCO)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C24H34N8O3/c1-34-20-15-18(32-8-2-7-31(9-10-32)11-12-33)3-4-19(20)28-24-29-22-21(25-16-26-22)23(30-24)27-17-5-13-35-14-6-17/h3-4,15-17,33H,2,5-14H2,1H3,(H3,25,26,27,28,29,30)/p+1
InChIKeyMOLHPHIHFDJWAO-UHFFFAOYSA-O
MW483.60 g/mol
LogP1.62
Rot. Bonds8

About 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 123232202) has the molecular formula C24H35N8O3+ and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol
PubChem CID123232202
Molecular FormulaC24H35N8O3+
Molecular Weight483.60 g/mol
Exact Mass483.28
IUPAC Name2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol
SMILESCOc1cc(N2CCCN(CCO)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C24H34N8O3/c1-34-20-15-18(32-8-2-7-31(9-10-32)11-12-33)3-4-19(20)28-24-29-22-21(25-16-26-22)23(30-24)27-17-5-13-35-14-6-17/h3-4,15-17,33H,2,5-14H2,1H3,(H3,25,26,27,28,29,30)/p+1
InChIKeyMOLHPHIHFDJWAO-UHFFFAOYSA-O
XLogP1.62
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol 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

[1-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]piperidin-3-yl]methanol
CID 123507992
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-7H-purin-9-ium-2,6-diamine
CID 123442240
2-amino-1-[4-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 123920319
2,2,2-trifluoro-N-[[4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-9-ium-6-yl]amino]cyclohexyl]methyl]acetamide
CID 123596612
2-[4-[[6-(cyclohexylamino)-7H-purin-9-ium-2-yl]amino]-3-methoxyphenyl]-1-[(3R)-3-hydroxypiperidin-4-yl]piperidin-3-ol
CID 123975310
6-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(oxan-4-yl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968577
2-N-[2-methoxy-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-6-N-(oxan-4-yl)-7H-purine-2,6-diamine
CID 69180929
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558
4-N-cyclopropyl-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936168
4-N-cyclohexyl-3-(1H-imidazol-5-yl)-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968580
N-(2-methoxy-4-morpholin-4-ylphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865823
4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968590

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol (CID 123232202) is 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol is COc1cc(N2CCCN(CCO)CC2)ccc1Nc1nc(NC2CCOCC2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is MOLHPHIHFDJWAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N8O3/c1-34-20-15-18(32-8-2-7-31(9-10-32)11-12-33)3-4-19(20)28-24-29-22-21(25-16-26-22)23(30-24)27-17-5-13-35-14-6-17/h3-4,15-17,33H,2,5-14H2,1H3,(H3,25,26,27,28,29,30)/p+1.
What are the key properties of 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 483.60 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methoxy-4-[[6-(oxan-4-ylamino)-7H-purin-9-ium-2-yl]amino]phenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 123232202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).