N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine

C10H14ClN5O — CID 106242996

IUPACN-(3-chloro-4-methoxybutyl)-7H-purin-6-amine
SMILESCOCC(Cl)CCNc1ncnc2nc[nH]c12
InChIInChI=1S/C10H14ClN5O/c1-17-4-7(11)2-3-12-9-8-10(14-5-13-8)16-6-15-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15,16)
InChIKeyIAHPHLUJUIRCFD-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.41
Rot. Bonds6

About N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine

N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine (PubChem CID 106242996) has the molecular formula C10H14ClN5O and a molecular weight of 255.71 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-7H-purin-6-amine
PubChem CID106242996
Molecular FormulaC10H14ClN5O
Molecular Weight255.71 g/mol
Exact Mass255.09
IUPAC NameN-(3-chloro-4-methoxybutyl)-7H-purin-6-amine
SMILESCOCC(Cl)CCNc1ncnc2nc[nH]c12
InChIInChI=1S/C10H14ClN5O/c1-17-4-7(11)2-3-12-9-8-10(14-5-13-8)16-6-15-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15,16)
InChIKeyIAHPHLUJUIRCFD-UHFFFAOYSA-N
XLogP1.41
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-methoxypropan-2-yl]-7H-purin-6-amine
CID 40514758
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
N-(1-methoxyhexan-2-yl)-7H-purin-6-amine
CID 133311736
N-butyl-7H-purin-6-amine;ethane
CID 154667457
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079
2-(7H-purin-6-ylamino)ethyl carbamate
CID 83205529
4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol
CID 106248433
N-(2-methylsulfonylethyl)-7H-purin-6-amine
CID 60919261
(7H-purin-6-ylamino)methanol
CID 86209273
N-(2,2-difluoroethyl)-7H-purin-6-amine
CID 79098846
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
2-methyl-N-(7H-purin-6-yl)butane-1,4-diamine
CID 66109410

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine (CID 106242996) is N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine is COCC(Cl)CCNc1ncnc2nc[nH]c12.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine?
The InChIKey is IAHPHLUJUIRCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O/c1-17-4-7(11)2-3-12-9-8-10(14-5-13-8)16-6-15-9/h5-7H,2-4H2,1H3,(H2,12,13,14,15,16).
What are the key properties of N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine?
N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine has a molecular weight of 255.71 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine is sourced from PubChem (CID 106242996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).