N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide

C21H32BrN5O — CID 118263663

IUPACN-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)/C(N)=N\C(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIInChI=1S/C21H32BrN5O/c1-14(2)19(23)26-21(28)18-12-15(22)13-24-20(18)27-10-8-17(9-11-27)25-16-6-4-3-5-7-16/h12-14,16-17,25H,3-11H2,1-2H3,(H2,23,26,28)
InChIKeyHASHLZRZZZPOLB-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.89
Rot. Bonds5

About N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide

N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 118263663) has the molecular formula C21H32BrN5O and a molecular weight of 450.43 g/mol. Its IUPAC name is N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide
PubChem CID118263663
Molecular FormulaC21H32BrN5O
Molecular Weight450.43 g/mol
Exact Mass449.18
IUPAC NameN-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)/C(N)=N\C(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1
InChIInChI=1S/C21H32BrN5O/c1-14(2)19(23)26-21(28)18-12-15(22)13-24-20(18)27-10-8-17(9-11-27)25-16-6-4-3-5-7-16/h12-14,16-17,25H,3-11H2,1-2H3,(H2,23,26,28)
InChIKeyHASHLZRZZZPOLB-UHFFFAOYSA-N
XLogP3.89
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 73295355
propyl 5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 129253306
N-(1-aminoethylidene)-6-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 123842941
N-(1-aminoethylidene)-2-[4-(cyclohexylamino)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 144575615
N-(1-aminoethyl)-2-[4-(cyclohexylamino)piperidin-1-yl]-5-cyclopropylpyridine-3-carboxamide
CID 123519804
1-(5-bromo-3-methoxycarbonyl-2-pyridinyl)-4-(cycloheptylamino)piperidine-3-carboxylic acid
CID 139325130
methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
CID 118264148
ethane;methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 144575641
5-bromo-2-[4-[3-(cyclohexylamino)propyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 139324890
N-[amino(cyclopropyl)methylidene]-2-[(3S,4R)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-5-methylpyridine-3-carboxamide
CID 118263971
methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-(2-oxopropyl)pyridine-3-carboxylate
CID 148579322
N-(1-aminoethylidene)-5-bromo-2-[3-(cyclohexylamino)pentylamino]pyridine-3-carboxamide
CID 139324712

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide (CID 118263663) is N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide is CC(C)/C(N)=N\C(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)CC1.
What is the InChIKey of N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is HASHLZRZZZPOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN5O/c1-14(2)19(23)26-21(28)18-12-15(22)13-24-20(18)27-10-8-17(9-11-27)25-16-6-4-3-5-7-16/h12-14,16-17,25H,3-11H2,1-2H3,(H2,23,26,28).
What are the key properties of N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide?
N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 450.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylpropylidene)-5-bromo-2-[4-(cyclohexylamino)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118263663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).