2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid

C15H22N8O2 — CID 142627546

IUPAC2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc2c(NC3CCC(N=C(N)N)CC3)ncnc21
InChIInChI=1S/C15H22N8O2/c1-8(14(24)25)23-7-20-11-12(18-6-19-13(11)23)21-9-2-4-10(5-3-9)22-15(16)17/h6-10H,2-5H2,1H3,(H,24,25)(H4,16,17,22)(H,18,19,21)
InChIKeyOXINGXWMIUAGHE-UHFFFAOYSA-N
MW346.40 g/mol
LogP0.47
Rot. Bonds5

About 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid

2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid (PubChem CID 142627546) has the molecular formula C15H22N8O2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid
PubChem CID142627546
Molecular FormulaC15H22N8O2
Molecular Weight346.40 g/mol
Exact Mass346.19
IUPAC Name2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc2c(NC3CCC(N=C(N)N)CC3)ncnc21
InChIInChI=1S/C15H22N8O2/c1-8(14(24)25)23-7-20-11-12(18-6-19-13(11)23)21-9-2-4-10(5-3-9)22-15(16)17/h6-10H,2-5H2,1H3,(H,24,25)(H4,16,17,22)(H,18,19,21)
InChIKeyOXINGXWMIUAGHE-UHFFFAOYSA-N
XLogP0.47
TPSA157.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9-butyl-N-cyclopropylpurin-6-amine
CID 10799535
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
CID 10641091
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
9-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-N-cyclopropylpurin-6-amine
CID 57327810
2-(6-aminopurin-9-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 154783795
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328104
4-[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-4-hydroxybutanamide
CID 22837731
(2R,3R,4S,5S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(1-hydroxy-2-methylprop-1-enyl)oxolane-3,4-diol
CID 141279232
(1S,2S,3S,4R)-3-[6-(cyclopropylamino)purin-9-yl]-6,6-bis(hydroxymethyl)bicyclo[2.2.1]heptan-2-ol
CID 11439376

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid?
The IUPAC name of 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid (CID 142627546) is 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid.
What is the SMILES notation for 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid?
The canonical SMILES for 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid is CC(C(=O)O)n1cnc2c(NC3CCC(N=C(N)N)CC3)ncnc21.
What is the InChIKey of 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid?
The InChIKey is OXINGXWMIUAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N8O2/c1-8(14(24)25)23-7-20-11-12(18-6-19-13(11)23)21-9-2-4-10(5-3-9)22-15(16)17/h6-10H,2-5H2,1H3,(H,24,25)(H4,16,17,22)(H,18,19,21).
What are the key properties of 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid?
2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid has a molecular weight of 346.40 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid is sourced from PubChem (CID 142627546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).