2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol

C45H51N11O2 — CID 138454159

IUPAC2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol
SMILESCc1cc(CNCCNc2ncnc3nc[nH]c23)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(CN(CCc3ccccn3)CCc3ccccn3)c2O)c1
InChIInChI=1S/C45H51N11O2/c1-32-21-34(25-46-17-18-50-44-41-45(52-30-51-41)54-31-53-44)42(57)36(22-32)27-56(29-40-11-5-8-16-49-40)28-37-24-33(2)23-35(43(37)58)26-55(19-12-38-9-3-6-14-47-38)20-13-39-10-4-7-15-48-39/h3-11,14-16,21-24,30-31,46,57-58H,12-13,17-20,25-29H2,1-2H3,(H2,50,51,52,53,54)
InChIKeyRBHBJEVOJUJMBX-UHFFFAOYSA-N
MW777.98 g/mol
LogP6.26
Rot. Bonds20

About 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol

2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol (PubChem CID 138454159) has the molecular formula C45H51N11O2 and a molecular weight of 777.98 g/mol. Its IUPAC name is 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol
PubChem CID138454159
Molecular FormulaC45H51N11O2
Molecular Weight777.98 g/mol
Exact Mass777.42
IUPAC Name2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol
SMILESCc1cc(CNCCNc2ncnc3nc[nH]c23)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(CN(CCc3ccccn3)CCc3ccccn3)c2O)c1
InChIInChI=1S/C45H51N11O2/c1-32-21-34(25-46-17-18-50-44-41-45(52-30-51-41)54-31-53-44)42(57)36(22-32)27-56(29-40-11-5-8-16-49-40)28-37-24-33(2)23-35(43(37)58)26-55(19-12-38-9-3-6-14-47-38)20-13-39-10-4-7-15-48-39/h3-11,14-16,21-24,30-31,46,57-58H,12-13,17-20,25-29H2,1-2H3,(H2,50,51,52,53,54)
InChIKeyRBHBJEVOJUJMBX-UHFFFAOYSA-N
XLogP6.26
TPSA164.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.98
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol?
The IUPAC name of 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol (CID 138454159) is 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol?
The canonical SMILES for 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol is Cc1cc(CNCCNc2ncnc3nc[nH]c23)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(CN(CCc3ccccn3)CCc3ccccn3)c2O)c1.
What is the InChIKey of 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol?
The InChIKey is RBHBJEVOJUJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N11O2/c1-32-21-34(25-46-17-18-50-44-41-45(52-30-51-41)54-31-53-44)42(57)36(22-32)27-56(29-40-11-5-8-16-49-40)28-37-24-33(2)23-35(43(37)58)26-55(19-12-38-9-3-6-14-47-38)20-13-39-10-4-7-15-48-39/h3-11,14-16,21-24,30-31,46,57-58H,12-13,17-20,25-29H2,1-2H3,(H2,50,51,52,53,54).
What are the key properties of 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol?
2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol has a molecular weight of 777.98 g/mol, XLogP of 6.26, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[[bis(2-pyridin-2-ylethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-[[2-(7H-purin-6-ylamino)ethylamino]methyl]phenol is sourced from PubChem (CID 138454159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).