2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide

C21H20BrN5O2 — CID 166709930

IUPAC2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide
SMILESCOCC(C)N(Cc1ccc(C#N)cn1)C(=O)c1ccc2nc(N)c(Br)cc2c1
InChIInChI=1S/C21H20BrN5O2/c1-13(12-29-2)27(11-17-5-3-14(9-23)10-25-17)21(28)15-4-6-19-16(7-15)8-18(22)20(24)26-19/h3-8,10,13H,11-12H2,1-2H3,(H2,24,26)
InChIKeyPKABGSAVINHOIF-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.52
Rot. Bonds6

About 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide

2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide (PubChem CID 166709930) has the molecular formula C21H20BrN5O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide
PubChem CID166709930
Molecular FormulaC21H20BrN5O2
Molecular Weight454.33 g/mol
Exact Mass453.08
IUPAC Name2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide
SMILESCOCC(C)N(Cc1ccc(C#N)cn1)C(=O)c1ccc2nc(N)c(Br)cc2c1
InChIInChI=1S/C21H20BrN5O2/c1-13(12-29-2)27(11-17-5-3-14(9-23)10-25-17)21(28)15-4-6-19-16(7-15)8-18(22)20(24)26-19/h3-8,10,13H,11-12H2,1-2H3,(H2,24,26)
InChIKeyPKABGSAVINHOIF-UHFFFAOYSA-N
XLogP3.52
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-fluoropropan-2-yl)-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383193
2-amino-3-bromo-N-(2-methylpentan-3-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830981
2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[1-(2-fluorophenyl)ethyl]-3-methylquinoline-6-carboxamide
CID 166709843
2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
CID 156830557
N-[(5-acetyl-2-pyridinyl)methyl]-4-amino-N-(1-methoxypropan-2-yl)-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 175977938
2-amino-N-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(pyrimidin-2-ylmethyl)quinoline-6-carboxamide;cyclopropane
CID 156830078
4-amino-N-(1-methoxypropan-2-yl)-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383574
(3R)-4-amino-N-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-(oxan-4-yl)ethyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163382636
(3R)-4-amino-N-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-propyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 174220402
2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830214
3-cyano-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 54942871
2-amino-N-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830648

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide (CID 166709930) is 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide is COCC(C)N(Cc1ccc(C#N)cn1)C(=O)c1ccc2nc(N)c(Br)cc2c1.
What is the InChIKey of 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide?
The InChIKey is PKABGSAVINHOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2/c1-13(12-29-2)27(11-17-5-3-14(9-23)10-25-17)21(28)15-4-6-19-16(7-15)8-18(22)20(24)26-19/h3-8,10,13H,11-12H2,1-2H3,(H2,24,26).
What are the key properties of 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide?
2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide has a molecular weight of 454.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-methoxypropan-2-yl)quinoline-6-carboxamide is sourced from PubChem (CID 166709930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).