3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol

C16H18N6O — CID 167951915

IUPAC3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(Nc2nc(Nc3ccccc3)c3[nH]cnc3n2)C1
InChIInChI=1S/C16H18N6O/c1-16(23)7-11(8-16)20-15-21-13-12(17-9-18-13)14(22-15)19-10-5-3-2-4-6-10/h2-6,9,11,23H,7-8H2,1H3,(H3,17,18,19,20,21,22)
InChIKeyJWVOUBKOEMUGGI-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.42
Rot. Bonds4

About 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol

3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol (PubChem CID 167951915) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol
PubChem CID167951915
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(Nc2nc(Nc3ccccc3)c3[nH]cnc3n2)C1
InChIInChI=1S/C16H18N6O/c1-16(23)7-11(8-16)20-15-21-13-12(17-9-18-13)14(22-15)19-10-5-3-2-4-6-10/h2-6,9,11,23H,7-8H2,1H3,(H3,17,18,19,20,21,22)
InChIKeyJWVOUBKOEMUGGI-UHFFFAOYSA-N
XLogP2.42
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol with MolForge

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-phenyl-7H-purine-2,6-diamine;dihydrochloride
CID 22149693
2-[(6-anilino-7H-purin-2-yl)amino]-N-cyclopropylacetamide
CID 167795736
2-N-(2-methoxypropyl)-6-N-phenyl-7H-purine-2,6-diamine
CID 167822982
2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine
CID 11589546
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
6-N-(1-benzothiophen-6-yl)-2-N-cycloheptyl-7H-purine-2,6-diamine
CID 11567043
N-(2,3-dihydro-1H-inden-2-yl)-2-hydrazinyl-7H-purin-6-amine
CID 58451194
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-7H-purin-6-amine;dihydrochloride
CID 166304610
2-N-ethyl-6-N-(4-fluorophenyl)-7H-purine-2,6-diamine
CID 114783490
2-N-methyl-6-N-(2-methylphenyl)-7H-purine-2,6-diamine
CID 114783343
2-N-ethyl-6-N-(4-methylphenyl)-7H-purine-2,6-diamine
CID 114783532
2-N-(4-aminocyclohexyl)-6-N-cyclopentyl-7H-purine-2,6-diamine
CID 141001606

Frequently Asked Questions

What is the IUPAC name of 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol (CID 167951915) is 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol is CC1(O)CC(Nc2nc(Nc3ccccc3)c3[nH]cnc3n2)C1.
What is the InChIKey of 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol?
The InChIKey is JWVOUBKOEMUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-16(23)7-11(8-16)20-15-21-13-12(17-9-18-13)14(22-15)19-10-5-3-2-4-6-10/h2-6,9,11,23H,7-8H2,1H3,(H3,17,18,19,20,21,22).
What are the key properties of 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol?
3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol has a molecular weight of 310.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 167951915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).