methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate

C20H32BrN3O2 — CID 144576044

IUPACmethyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C20H32BrN3O2/c1-20(2,3)17(24-15-8-6-5-7-9-15)10-11-22-18-16(19(25)26-4)12-14(21)13-23-18/h12-13,15,17,24H,5-11H2,1-4H3,(H,22,23)
InChIKeyAMRRKZPQQLDTIA-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.77
Rot. Bonds7

About methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate

methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate (PubChem CID 144576044) has the molecular formula C20H32BrN3O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate
PubChem CID144576044
Molecular FormulaC20H32BrN3O2
Molecular Weight426.40 g/mol
Exact Mass425.17
IUPAC Namemethyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C20H32BrN3O2/c1-20(2,3)17(24-15-8-6-5-7-9-15)10-11-22-18-16(19(25)26-4)12-14(21)13-23-18/h12-13,15,17,24H,5-11H2,1-4H3,(H,22,23)
InChIKeyAMRRKZPQQLDTIA-UHFFFAOYSA-N
XLogP4.77
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate
CID 139324896
methyl 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate
CID 139324379
methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate
CID 144575420
1-[5-bromo-2-[[3-(cyclohexylamino)-5-hydroxy-4-methylpentyl]amino]-3-pyridinyl]ethanone
CID 139324426
methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate
CID 139324449
methyl 5-bromo-2-[[4-(cyclohexylmethyl)cyclohexyl]amino]pyridine-3-carboxylate
CID 148571308
methyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
CID 130830671
5-bromo-N-cycloheptyl-2-(propylamino)pyridine-3-carboxamide
CID 63501657
N-(1-aminoethylidene)-5-bromo-2-[3-(cyclohexylamino)pentylamino]pyridine-3-carboxamide
CID 139324712
1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone
CID 144575524
5-bromo-N-cyclobutyl-2-(propylamino)pyridine-3-carboxamide
CID 62414263
methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
CID 118264148

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate (CID 144576044) is methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1NCCC(NC1CCCCC1)C(C)(C)C.
What is the InChIKey of methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate?
The InChIKey is AMRRKZPQQLDTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN3O2/c1-20(2,3)17(24-15-8-6-5-7-9-15)10-11-22-18-16(19(25)26-4)12-14(21)13-23-18/h12-13,15,17,24H,5-11H2,1-4H3,(H,22,23).
What are the key properties of methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate?
methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate has a molecular weight of 426.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 144576044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).