1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid

C22H22N6O3 — CID 141498653

IUPAC1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid
SMILESNc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H22N6O3/c23-20-19(26-16(13-25-20)14-4-2-1-3-5-14)21(29)27-17-12-24-9-6-18(17)28-10-7-15(8-11-28)22(30)31/h1-6,9,12-13,15H,7-8,10-11H2,(H2,23,25)(H,27,29)(H,30,31)
InChIKeyHZCOFZVJMJRKIB-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.67
Rot. Bonds5

About 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid

1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 141498653) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid
PubChem CID141498653
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid
SMILESNc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H22N6O3/c23-20-19(26-16(13-25-20)14-4-2-1-3-5-14)21(29)27-17-12-24-9-6-18(17)28-10-7-15(8-11-28)22(30)31/h1-6,9,12-13,15H,7-8,10-11H2,(H2,23,25)(H,27,29)(H,30,31)
InChIKeyHZCOFZVJMJRKIB-UHFFFAOYSA-N
XLogP2.67
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid (CID 141498653) is 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid is Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is HZCOFZVJMJRKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-20-19(26-16(13-25-20)14-4-2-1-3-5-14)21(29)27-17-12-24-9-6-18(17)28-10-7-15(8-11-28)22(30)31/h1-6,9,12-13,15H,7-8,10-11H2,(H2,23,25)(H,27,29)(H,30,31).
What are the key properties of 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid?
1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 418.46 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]-4-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141498653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).