1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid

C19H23N7O2 — CID 177165542

IUPAC1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCNc1nc(Nc2cccc(CN3CCC(C(=O)O)CC3)c2)nc2nc[nH]c12
InChIInChI=1S/C19H23N7O2/c1-20-16-15-17(22-11-21-15)25-19(24-16)23-14-4-2-3-12(9-14)10-26-7-5-13(6-8-26)18(27)28/h2-4,9,11,13H,5-8,10H2,1H3,(H,27,28)(H3,20,21,22,23,24,25)
InChIKeyYZAFIFOEFOEQPX-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.43
Rot. Bonds6

About 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid

1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 177165542) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID177165542
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCNc1nc(Nc2cccc(CN3CCC(C(=O)O)CC3)c2)nc2nc[nH]c12
InChIInChI=1S/C19H23N7O2/c1-20-16-15-17(22-11-21-15)25-19(24-16)23-14-4-2-3-12(9-14)10-26-7-5-13(6-8-26)18(27)28/h2-4,9,11,13H,5-8,10H2,1H3,(H,27,28)(H3,20,21,22,23,24,25)
InChIKeyYZAFIFOEFOEQPX-UHFFFAOYSA-N
XLogP2.43
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid (CID 177165542) is 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid is CNc1nc(Nc2cccc(CN3CCC(C(=O)O)CC3)c2)nc2nc[nH]c12.
What is the InChIKey of 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is YZAFIFOEFOEQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-20-16-15-17(22-11-21-15)25-19(24-16)23-14-4-2-3-12(9-14)10-26-7-5-13(6-8-26)18(27)28/h2-4,9,11,13H,5-8,10H2,1H3,(H,27,28)(H3,20,21,22,23,24,25).
What are the key properties of 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[6-(methylamino)-7H-purin-2-yl]amino]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 177165542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).