2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid

C12H13N5O3 — CID 64837350

IUPAC2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H13N5O3/c1-12(2)5(6(12)11(19)20)10(18)17-9-7-8(14-3-13-7)15-4-16-9/h3-6H,1-2H3,(H,19,20)(H2,13,14,15,16,17,18)
InChIKeyZISHFTXLUNRPMM-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.65
Rot. Bonds3

About 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 64837350) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID64837350
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C12H13N5O3/c1-12(2)5(6(12)11(19)20)10(18)17-9-7-8(14-3-13-7)15-4-16-9/h3-6H,1-2H3,(H,19,20)(H2,13,14,15,16,17,18)
InChIKeyZISHFTXLUNRPMM-UHFFFAOYSA-N
XLogP0.65
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid
CID 131853482
4-amino-N-(7H-purin-6-yl)butanamide;hydrochloride
CID 67008573
N-(7H-purin-6-yl)hydroxylamine
CID 21876
N-(2,2-dimethylcyclopropyl)-7H-purin-6-amine
CID 61223491
3-methyl-2-(7H-purin-6-ylamino)butanoic acid
CID 4136995
N-[(1R,2R)-2-methylcyclopropyl]-7H-purin-6-amine
CID 131020883
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
CID 67008467
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
1-(7H-purin-6-ylamino)cyclohexane-1-carboxylic acid
CID 61290655

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 64837350) is 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is ZISHFTXLUNRPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-12(2)5(6(12)11(19)20)10(18)17-9-7-8(14-3-13-7)15-4-16-9/h3-6H,1-2H3,(H,19,20)(H2,13,14,15,16,17,18).
What are the key properties of 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 275.27 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).