methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate

C17H26BrN3O4 — CID 139324896

IUPACmethyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NCCC(NC1CCOCC1)C(C)O
InChIInChI=1S/C17H26BrN3O4/c1-11(22)15(21-13-4-7-25-8-5-13)3-6-19-16-14(17(23)24-2)9-12(18)10-20-16/h9-11,13,15,21-22H,3-8H2,1-2H3,(H,19,20)
InChIKeyFNZVOZGFOXJKRY-UHFFFAOYSA-N
MW416.32 g/mol
LogP1.95
Rot. Bonds8

About methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate

methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate (PubChem CID 139324896) has the molecular formula C17H26BrN3O4 and a molecular weight of 416.32 g/mol. Its IUPAC name is methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate
PubChem CID139324896
Molecular FormulaC17H26BrN3O4
Molecular Weight416.32 g/mol
Exact Mass415.11
IUPAC Namemethyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NCCC(NC1CCOCC1)C(C)O
InChIInChI=1S/C17H26BrN3O4/c1-11(22)15(21-13-4-7-25-8-5-13)3-6-19-16-14(17(23)24-2)9-12(18)10-20-16/h9-11,13,15,21-22H,3-8H2,1-2H3,(H,19,20)
InChIKeyFNZVOZGFOXJKRY-UHFFFAOYSA-N
XLogP1.95
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-bromo-2-[[3-(cyclohexylamino)-4,4-dimethylpentyl]amino]pyridine-3-carboxylate
CID 144576044
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 2-[[3-[acetyl(cyclohexyl)amino]-4-acetyloxypentyl]amino]-5-bromopyridine-3-carboxylate
CID 139324379
methyl 5-bromo-2-(ethylamino)pyridine-3-carboxylate
CID 130830671
5-bromo-2-(3-hydroxybutylamino)pyridine-3-carboxylic acid
CID 64912935
methyl 2-[3-(cyclohexylamino)pentylamino]-5-iodopyridine-3-carboxylate
CID 144575420
methyl 5-bromo-2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]pyridine-3-carboxylate
CID 167804020
1-[5-bromo-2-[[3-(cyclohexylamino)-2-methoxypentyl]amino]-3-pyridinyl]ethanone
CID 144575524
[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 62967844
5-[(5-bromo-3-methanimidoyl-2-pyridinyl)amino]-3-(cyclohexylamino)-2-methylpentan-1-ol
CID 144575610
methyl 5-bromo-2-[[4-(cyclohexylmethyl)cyclohexyl]amino]pyridine-3-carboxylate
CID 148571308

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate (CID 139324896) is methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1NCCC(NC1CCOCC1)C(C)O.
What is the InChIKey of methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate?
The InChIKey is FNZVOZGFOXJKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O4/c1-11(22)15(21-13-4-7-25-8-5-13)3-6-19-16-14(17(23)24-2)9-12(18)10-20-16/h9-11,13,15,21-22H,3-8H2,1-2H3,(H,19,20).
What are the key properties of methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate?
methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate has a molecular weight of 416.32 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[4-hydroxy-3-(oxan-4-ylamino)pentyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 139324896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).