6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine

C18H24N6O2S — CID 166565155

IUPAC6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
SMILESCCC[C@@H](CSc1nc(N)nc2nc[nH]c12)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H24N6O2S/c1-4-5-12(22-11-6-7-13(25-2)14(8-11)26-3)9-27-17-15-16(21-10-20-15)23-18(19)24-17/h6-8,10,12,22H,4-5,9H2,1-3H3,(H3,19,20,21,23,24)/t12-/m0/s1
InChIKeyDLIHTPVYAFQPNR-LBPRGKRZSA-N
MW388.50 g/mol
LogP3.33
Rot. Bonds9

About 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine

6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine (PubChem CID 166565155) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine.

Molecular Properties

Compound Name6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
PubChem CID166565155
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
SMILESCCC[C@@H](CSc1nc(N)nc2nc[nH]c12)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H24N6O2S/c1-4-5-12(22-11-6-7-13(25-2)14(8-11)26-3)9-27-17-15-16(21-10-20-15)23-18(19)24-17/h6-8,10,12,22H,4-5,9H2,1-3H3,(H3,19,20,21,23,24)/t12-/m0/s1
InChIKeyDLIHTPVYAFQPNR-LBPRGKRZSA-N
XLogP3.33
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3,4-dimethoxyanilino)pentylsulfanyl]-7H-purin-2-amine
CID 166565269
3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
CID 166565164
6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine
CID 166565162
(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 167287922
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 167287889
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
CID 167288017
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
CID 114788446
N-(3,4-dimethoxyphenyl)-2-propyl-7H-purin-6-amine
CID 10591280
6-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethylamino]-4-methoxypyridin-3-ol
CID 167288270
6-[2-[(4-methoxy-2-pyridinyl)amino]ethylsulfanyl]-7H-purin-2-amine
CID 166565302

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine?
The IUPAC name of 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine (CID 166565155) is 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine.
What is the SMILES notation for 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine?
The canonical SMILES for 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine is CCC[C@@H](CSc1nc(N)nc2nc[nH]c12)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine?
The InChIKey is DLIHTPVYAFQPNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-4-5-12(22-11-6-7-13(25-2)14(8-11)26-3)9-27-17-15-16(21-10-20-15)23-18(19)24-17/h6-8,10,12,22H,4-5,9H2,1-3H3,(H3,19,20,21,23,24)/t12-/m0/s1.
What are the key properties of 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine?
6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine has a molecular weight of 388.50 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine is sourced from PubChem (CID 166565155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).