2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol

C29H41N9O4 — CID 144770559

IUPAC2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)c1ccc2nc(CCC3CC(N(NC4CCC(n5cnc6c(N)ncnc65)O4)C(C)(C)O)C3)[nH]c2c1
InChIInChI=1S/C29H41N9O4/c1-28(2,41)38(36-23-8-9-24(42-23)37-16-33-25-26(30)31-15-32-27(25)37)19-10-17(11-19)4-7-22-34-20-6-5-18(12-21(20)35-22)29(3,13-39)14-40/h5-6,12,15-17,19,23-24,36,39-41H,4,7-11,13-14H2,1-3H3,(H,34,35)(H2,30,31,32)
InChIKeyAXGYRGSAUIQFKV-UHFFFAOYSA-N
MW579.71 g/mol
LogP2.11
Rot. Bonds11

About 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol

2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol (PubChem CID 144770559) has the molecular formula C29H41N9O4 and a molecular weight of 579.71 g/mol. Its IUPAC name is 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol
PubChem CID144770559
Molecular FormulaC29H41N9O4
Molecular Weight579.71 g/mol
Exact Mass579.33
IUPAC Name2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)c1ccc2nc(CCC3CC(N(NC4CCC(n5cnc6c(N)ncnc65)O4)C(C)(C)O)C3)[nH]c2c1
InChIInChI=1S/C29H41N9O4/c1-28(2,41)38(36-23-8-9-24(42-23)37-16-33-25-26(30)31-15-32-27(25)37)19-10-17(11-19)4-7-22-34-20-6-5-18(12-21(20)35-22)29(3,13-39)14-40/h5-6,12,15-17,19,23-24,36,39-41H,4,7-11,13-14H2,1-3H3,(H,34,35)(H2,30,31,32)
InChIKeyAXGYRGSAUIQFKV-UHFFFAOYSA-N
XLogP2.11
TPSA183.49 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol with MolForge

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Related Compounds

2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol
CID 123444223
9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine
CID 145405928
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
CID 77352661
2-[2-[2-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-1-hydroxyethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol
CID 144770548
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123710036
(4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 73294775
4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123677068
9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 118945774
1-[3-[[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl-propan-2-ylamino]cyclobutyl]-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethanol
CID 144770533
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide
CID 158914440
5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol
CID 123292369
9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine
CID 126703531

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol (CID 144770559) is 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol is CC(CO)(CO)c1ccc2nc(CCC3CC(N(NC4CCC(n5cnc6c(N)ncnc65)O4)C(C)(C)O)C3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol?
The InChIKey is AXGYRGSAUIQFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N9O4/c1-28(2,41)38(36-23-8-9-24(42-23)37-16-33-25-26(30)31-15-32-27(25)37)19-10-17(11-19)4-7-22-34-20-6-5-18(12-21(20)35-22)29(3,13-39)14-40/h5-6,12,15-17,19,23-24,36,39-41H,4,7-11,13-14H2,1-3H3,(H,34,35)(H2,30,31,32).
What are the key properties of 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol?
2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol has a molecular weight of 579.71 g/mol, XLogP of 2.11, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[[[5-(6-aminopurin-9-yl)oxolan-2-yl]amino]-(2-hydroxypropan-2-yl)amino]cyclobutyl]ethyl]-3H-benzimidazol-5-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 144770559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).