5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide

C21H25BrN4O3 — CID 123422408

IUPAC5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide
SMILES[H]/N=C/c1c(NC2CCCC2)cc(Br)cc1C(=O)NCc1c(CO)cc(C)[nH]c1=O
InChIInChI=1S/C21H25BrN4O3/c1-12-6-13(11-27)18(21(29)25-12)10-24-20(28)16-7-14(22)8-19(17(16)9-23)26-15-4-2-3-5-15/h6-9,15,23,26-27H,2-5,10-11H2,1H3,(H,24,28)(H,25,29)/b23-9+
InChIKeyLVEKLRFQKFXLAF-NUGSKGIGSA-N
MW461.36 g/mol
LogP3.22
Rot. Bonds7

About 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide

5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide (PubChem CID 123422408) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide.

Molecular Properties

Compound Name5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide
PubChem CID123422408
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide
SMILES[H]/N=C/c1c(NC2CCCC2)cc(Br)cc1C(=O)NCc1c(CO)cc(C)[nH]c1=O
InChIInChI=1S/C21H25BrN4O3/c1-12-6-13(11-27)18(21(29)25-12)10-24-20(28)16-7-14(22)8-19(17(16)9-23)26-15-4-2-3-5-15/h6-9,15,23,26-27H,2-5,10-11H2,1H3,(H,24,28)(H,25,29)/b23-9+
InChIKeyLVEKLRFQKFXLAF-NUGSKGIGSA-N
XLogP3.22
TPSA118.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide
CID 130460089
3-(cyclopentylamino)-2-methanimidoyl-N-[[6-methyl-2-oxo-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-3-yl]methyl]benzamide
CID 130459738
tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate
CID 130460072
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide
CID 123882195
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide
CID 130459778
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(4-hydroxybutyl)phenyl]-2-methanimidoylbenzamide;3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-2-methanimidoylbenzamide
CID 158277388
(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide
CID 130460106
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 130460281
3-(cyclopentylamino)-5-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoylbenzamide
CID 130460078
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 130460056
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[3-[3-(methylamino)propoxy]phenyl]benzamide
CID 148682622
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(propan-2-ylamino)pyridine-4-carboxamide
CID 134525501

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide?
The IUPAC name of 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide (CID 123422408) is 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide.
What is the SMILES notation for 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide?
The canonical SMILES for 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide is [H]/N=C/c1c(NC2CCCC2)cc(Br)cc1C(=O)NCc1c(CO)cc(C)[nH]c1=O.
What is the InChIKey of 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide?
The InChIKey is LVEKLRFQKFXLAF-NUGSKGIGSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-12-6-13(11-27)18(21(29)25-12)10-24-20(28)16-7-14(22)8-19(17(16)9-23)26-15-4-2-3-5-15/h6-9,15,23,26-27H,2-5,10-11H2,1H3,(H,24,28)(H,25,29)/b23-9+.
What are the key properties of 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide?
5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide has a molecular weight of 461.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyclopentylamino)-N-[[4-(hydroxymethyl)-6-methyl-2-oxo-1H-pyridin-3-yl]methyl]-2-methanimidoylbenzamide is sourced from PubChem (CID 123422408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).