2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide

C22H22N6O — CID 123817839

IUPAC2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide
SMILES[H]/N=C(\C(=O)Nc1cccnc1)c1cc(-c2ccc(N3CCCC3)nc2)ccc1N
InChIInChI=1S/C22H22N6O/c23-19-7-5-15(16-6-8-20(26-13-16)28-10-1-2-11-28)12-18(19)21(24)22(29)27-17-4-3-9-25-14-17/h3-9,12-14,24H,1-2,10-11,23H2,(H,27,29)/b24-21-
InChIKeyXJYOWDIFRSJDAP-FLFQWRMESA-N
MW386.46 g/mol
LogP3.33
Rot. Bonds5

About 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide

2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide (PubChem CID 123817839) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide
PubChem CID123817839
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide
SMILES[H]/N=C(\C(=O)Nc1cccnc1)c1cc(-c2ccc(N3CCCC3)nc2)ccc1N
InChIInChI=1S/C22H22N6O/c23-19-7-5-15(16-6-8-20(26-13-16)28-10-1-2-11-28)12-18(19)21(24)22(29)27-17-4-3-9-25-14-17/h3-9,12-14,24H,1-2,10-11,23H2,(H,27,29)/b24-21-
InChIKeyXJYOWDIFRSJDAP-FLFQWRMESA-N
XLogP3.33
TPSA107.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-piperidin-1-yl-3-pyridinyl)-5-pyridin-3-yl-1H-indazole-3-carboxamide
CID 89450862
2-(2,5-diaminophenyl)-2-imino-N-(6-methyl-3-pyridinyl)acetamide
CID 153364734
2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide
CID 123585940
2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide
CID 123235386
N-(6-piperidin-1-yl-3-pyridinyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 24612164
2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(4-fluoro-3-pyridinyl)-2-iminoacetamide
CID 166774270
methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
CID 144697138
1-pyridin-3-ylsulfonyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperidine-4-carboxamide
CID 38882424
4-(6-piperidin-1-yl-3-pyridinyl)aniline
CID 82119925
4-pyridin-2-yl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18101774
1-methylpyrrolidine;pyridin-3-ylurea
CID 143564599
4-amino-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 43704451

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide (CID 123817839) is 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide is [H]/N=C(\C(=O)Nc1cccnc1)c1cc(-c2ccc(N3CCCC3)nc2)ccc1N.
What is the InChIKey of 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide?
The InChIKey is XJYOWDIFRSJDAP-FLFQWRMESA-N. The full InChI is InChI=1S/C22H22N6O/c23-19-7-5-15(16-6-8-20(26-13-16)28-10-1-2-11-28)12-18(19)21(24)22(29)27-17-4-3-9-25-14-17/h3-9,12-14,24H,1-2,10-11,23H2,(H,27,29)/b24-21-.
What are the key properties of 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide?
2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide has a molecular weight of 386.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide is sourced from PubChem (CID 123817839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).