2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol

C18H24N6O2S — CID 66799445

IUPAC2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol
SMILESCCC(Nc1nc(NCc2cc(S)ccc2O)c2ncn(C)c2n1)C(C)O
InChIInChI=1S/C18H24N6O2S/c1-4-13(10(2)25)21-18-22-16(15-17(23-18)24(3)9-20-15)19-8-11-7-12(27)5-6-14(11)26/h5-7,9-10,13,25-27H,4,8H2,1-3H3,(H2,19,21,22,23)
InChIKeyPEVNFTBXWRWPIQ-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.54
Rot. Bonds7

About 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol

2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol (PubChem CID 66799445) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol.

Molecular Properties

Compound Name2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol
PubChem CID66799445
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol
SMILESCCC(Nc1nc(NCc2cc(S)ccc2O)c2ncn(C)c2n1)C(C)O
InChIInChI=1S/C18H24N6O2S/c1-4-13(10(2)25)21-18-22-16(15-17(23-18)24(3)9-20-15)19-8-11-7-12(27)5-6-14(11)26/h5-7,9-10,13,25-27H,4,8H2,1-3H3,(H2,19,21,22,23)
InChIKeyPEVNFTBXWRWPIQ-UHFFFAOYSA-N
XLogP2.54
TPSA108.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67002790
3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67003069
3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
CID 67003162
3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 67002939
2-[[6-[(2-amino-3-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 67002572
3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
CID 67002739
3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 67002003
3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol
CID 67002024
3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
CID 67003057
3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
CID 71053736
2-[[9-methyl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]butan-1-ol
CID 78073451
3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol
CID 90332676

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol?
The IUPAC name of 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol (CID 66799445) is 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol.
What is the SMILES notation for 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol?
The canonical SMILES for 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol is CCC(Nc1nc(NCc2cc(S)ccc2O)c2ncn(C)c2n1)C(C)O.
What is the InChIKey of 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol?
The InChIKey is PEVNFTBXWRWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-4-13(10(2)25)21-18-22-16(15-17(23-18)24(3)9-20-15)19-8-11-7-12(27)5-6-14(11)26/h5-7,9-10,13,25-27H,4,8H2,1-3H3,(H2,19,21,22,23).
What are the key properties of 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol?
2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol has a molecular weight of 388.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol is sourced from PubChem (CID 66799445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).