2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid

C11H15N5O2 — CID 114285512

IUPAC2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
SMILESCC(C)(CCNc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C11H15N5O2/c1-11(2,10(17)18)3-4-12-8-7-9(14-5-13-7)16-6-15-8/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,12,13,14,15,16)
InChIKeyRBKLSCQOLZWETP-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.27
Rot. Bonds5

About 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid

2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid (PubChem CID 114285512) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
PubChem CID114285512
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
SMILESCC(C)(CCNc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C11H15N5O2/c1-11(2,10(17)18)3-4-12-8-7-9(14-5-13-7)16-6-15-8/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,12,13,14,15,16)
InChIKeyRBKLSCQOLZWETP-UHFFFAOYSA-N
XLogP1.27
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-7H-purin-6-amine;ethane
CID 154667457
2-(7H-purin-6-ylamino)ethyl carbamate
CID 83205529
N-propyl-3-(7H-purin-6-ylamino)propanamide
CID 47299148
N-(2-methylsulfonylethyl)-7H-purin-6-amine
CID 60919261
(7H-purin-6-ylamino)methanol
CID 86209273
N-(3-cyclopropylpropyl)-7H-purin-6-amine
CID 115637547
2-[(7H-purin-6-ylamino)methyl]butanoic acid
CID 65226734
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine
CID 106142020
N'-benzyl-N'-methyl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 756726
N-(2,2-difluoroethyl)-7H-purin-6-amine
CID 79098846
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid (CID 114285512) is 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid is CC(C)(CCNc1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid?
The InChIKey is RBKLSCQOLZWETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-11(2,10(17)18)3-4-12-8-7-9(14-5-13-7)16-6-15-8/h5-6H,3-4H2,1-2H3,(H,17,18)(H2,12,13,14,15,16).
What are the key properties of 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid?
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid is sourced from PubChem (CID 114285512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).