4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid

C12H17N7O2 — CID 91465620

IUPAC4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid
SMILESNc1nc(NCC2CCN(C(=O)O)CC2)c2[nH]cnc2n1
InChIInChI=1S/C12H17N7O2/c13-11-17-9(8-10(18-11)16-6-15-8)14-5-7-1-3-19(4-2-7)12(20)21/h6-7H,1-5H2,(H,20,21)(H4,13,14,15,16,17,18)
InChIKeyIABZRQBEXYYEJV-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.74
Rot. Bonds3

About 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid

4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 91465620) has the molecular formula C12H17N7O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID91465620
Molecular FormulaC12H17N7O2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid
SMILESNc1nc(NCC2CCN(C(=O)O)CC2)c2[nH]cnc2n1
InChIInChI=1S/C12H17N7O2/c13-11-17-9(8-10(18-11)16-6-15-8)14-5-7-1-3-19(4-2-7)12(20)21/h6-7H,1-5H2,(H,20,21)(H4,13,14,15,16,17,18)
InChIKeyIABZRQBEXYYEJV-UHFFFAOYSA-N
XLogP0.74
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid (CID 91465620) is 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid is Nc1nc(NCC2CCN(C(=O)O)CC2)c2[nH]cnc2n1.
What is the InChIKey of 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is IABZRQBEXYYEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O2/c13-11-17-9(8-10(18-11)16-6-15-8)14-5-7-1-3-19(4-2-7)12(20)21/h6-7H,1-5H2,(H,20,21)(H4,13,14,15,16,17,18).
What are the key properties of 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid?
4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.74, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-7H-purin-6-yl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91465620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).