N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine

C12H18ClN5 — CID 106142020

IUPACN-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine
SMILESCC(C)(CCCCl)CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H18ClN5/c1-12(2,4-3-5-13)6-14-10-9-11(16-7-15-9)18-8-17-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyBXVXKRITOJEQOG-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.81
Rot. Bonds6

About N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine

N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine (PubChem CID 106142020) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine
PubChem CID106142020
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC NameN-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine
SMILESCC(C)(CCCCl)CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H18ClN5/c1-12(2,4-3-5-13)6-14-10-9-11(16-7-15-9)18-8-17-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyBXVXKRITOJEQOG-UHFFFAOYSA-N
XLogP2.81
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079
N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine
CID 106167718
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
N-[2-methyl-1-(7H-purin-6-ylamino)propan-2-yl]methanesulfonamide
CID 63859364
N-butyl-7H-purin-6-amine;ethane
CID 154667457
(7H-purin-6-ylamino)methanol
CID 86209273
N-(3-cyclopropylpropyl)-7H-purin-6-amine
CID 115637547
N-(2,2-difluoroethyl)-7H-purin-6-amine
CID 79098846
N-[2-(3-fluorophenyl)-2-methylpropyl]-7H-purin-6-amine
CID 133308417
(2R)-1-(7H-purin-6-ylamino)-2-thiophen-3-ylpropan-2-ol
CID 95775337
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
N-(2-methylsulfonylethyl)-7H-purin-6-amine
CID 60919261

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine?
The IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine (CID 106142020) is N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine.
What is the SMILES notation for N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine?
The canonical SMILES for N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine is CC(C)(CCCCl)CNc1ncnc2nc[nH]c12.
What is the InChIKey of N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine?
The InChIKey is BXVXKRITOJEQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-12(2,4-3-5-13)6-14-10-9-11(16-7-15-9)18-8-17-10/h7-8H,3-6H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine?
N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine has a molecular weight of 267.76 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine is sourced from PubChem (CID 106142020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).