4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol

C38H47N13O2 — CID 123437420

IUPAC4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol
SMILESCCN1CCN(c2ncc3nc(C(CCN4CCN(C)CC4)Nc4ncc5ncn(-c6ccc(O)c(C)c6)c5n4)n(-c4ccc(O)c(C)c4)c3n2)CC1
InChIInChI=1S/C38H47N13O2/c1-5-47-16-18-49(19-17-47)38-40-23-31-36(45-38)51(28-7-9-33(53)26(3)21-28)35(42-31)29(10-11-48-14-12-46(4)13-15-48)43-37-39-22-30-34(44-37)50(24-41-30)27-6-8-32(52)25(2)20-27/h6-9,20-24,29,52-53H,5,10-19H2,1-4H3,(H,39,43,44)
InChIKeyMQLRKLHJSGQHNP-UHFFFAOYSA-N
MW717.88 g/mol
LogP3.91
Rot. Bonds10

About 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol

4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol (PubChem CID 123437420) has the molecular formula C38H47N13O2 and a molecular weight of 717.88 g/mol. Its IUPAC name is 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol
PubChem CID123437420
Molecular FormulaC38H47N13O2
Molecular Weight717.88 g/mol
Exact Mass717.40
IUPAC Name4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol
SMILESCCN1CCN(c2ncc3nc(C(CCN4CCN(C)CC4)Nc4ncc5ncn(-c6ccc(O)c(C)c6)c5n4)n(-c4ccc(O)c(C)c4)c3n2)CC1
InChIInChI=1S/C38H47N13O2/c1-5-47-16-18-49(19-17-47)38-40-23-31-36(45-38)51(28-7-9-33(53)26(3)21-28)35(42-31)29(10-11-48-14-12-46(4)13-15-48)43-37-39-22-30-34(44-37)50(24-41-30)27-6-8-32(52)25(2)20-27/h6-9,20-24,29,52-53H,5,10-19H2,1-4H3,(H,39,43,44)
InChIKeyMQLRKLHJSGQHNP-UHFFFAOYSA-N
XLogP3.91
TPSA152.65 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol with MolForge

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Related Compounds

2-[[2-[[1-(2-Amino-3-methylbutyl)piperidin-4-yl]amino]-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-6-methylpyridin-3-ol
CID 22343463
3-(6-morpholino-9-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073081
3-(6-morpholino-9-(1-((6-morpholinopyridin-3-yl)methyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073388
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-methoxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 73349047
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-hydroxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 136219283
4-[4-[(2-Phenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]phenol
CID 9292383
4-[6-[(4-Ethylphenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]phenol
CID 71521091
2-{3-[(4-Methylphenyl)amino]imidazo[1,2-a]pyrazin-2-yl}phenol
CID 135472762
2-[5-[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
CID 155539272
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine
CID 155545834
2-[4-[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]phenyl]phenol
CID 155564128
2-{3-[(4-Methylphenyl)amino]imidazo[1,2-a]pyrimidin-2-yl}phenol
CID 16194405

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol?
The IUPAC name of 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol (CID 123437420) is 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol.
What is the SMILES notation for 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol?
The canonical SMILES for 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol is CCN1CCN(c2ncc3nc(C(CCN4CCN(C)CC4)Nc4ncc5ncn(-c6ccc(O)c(C)c6)c5n4)n(-c4ccc(O)c(C)c4)c3n2)CC1.
What is the InChIKey of 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol?
The InChIKey is MQLRKLHJSGQHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N13O2/c1-5-47-16-18-49(19-17-47)38-40-23-31-36(45-38)51(28-7-9-33(53)26(3)21-28)35(42-31)29(10-11-48-14-12-46(4)13-15-48)43-37-39-22-30-34(44-37)50(24-41-30)27-6-8-32(52)25(2)20-27/h6-9,20-24,29,52-53H,5,10-19H2,1-4H3,(H,39,43,44).
What are the key properties of 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol?
4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol has a molecular weight of 717.88 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[2-(4-ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol is sourced from PubChem (CID 123437420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).