3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide

C25H31FN4O — CID 53237543

IUPAC3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
SMILESCc1cccnc1-c1cc2cc(CC(C)C(=O)NCCC(C)(C)C)c(N)nc2cc1F
InChIInChI=1S/C25H31FN4O/c1-15-7-6-9-28-22(15)19-13-17-12-18(23(27)30-21(17)14-20(19)26)11-16(2)24(31)29-10-8-25(3,4)5/h6-7,9,12-14,16H,8,10-11H2,1-5H3,(H2,27,30)(H,29,31)
InChIKeyZNGPKYQWOAEDGN-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.06
Rot. Bonds6

About 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide

3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide (PubChem CID 53237543) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
PubChem CID53237543
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
SMILESCc1cccnc1-c1cc2cc(CC(C)C(=O)NCCC(C)(C)C)c(N)nc2cc1F
InChIInChI=1S/C25H31FN4O/c1-15-7-6-9-28-22(15)19-13-17-12-18(23(27)30-21(17)14-20(19)26)11-16(2)24(31)29-10-8-25(3,4)5/h6-7,9,12-14,16H,8,10-11H2,1-5H3,(H2,27,30)(H,29,31)
InChIKeyZNGPKYQWOAEDGN-UHFFFAOYSA-N
XLogP5.06
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide?
The IUPAC name of 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide (CID 53237543) is 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide.
What is the SMILES notation for 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide?
The canonical SMILES for 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide is Cc1cccnc1-c1cc2cc(CC(C)C(=O)NCCC(C)(C)C)c(N)nc2cc1F.
What is the InChIKey of 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide?
The InChIKey is ZNGPKYQWOAEDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-15-7-6-9-28-22(15)19-13-17-12-18(23(27)30-21(17)14-20(19)26)11-16(2)24(31)29-10-8-25(3,4)5/h6-7,9,12-14,16H,8,10-11H2,1-5H3,(H2,27,30)(H,29,31).
What are the key properties of 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide?
3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide has a molecular weight of 422.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-fluoro-6-(3-methyl-2-pyridinyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide is sourced from PubChem (CID 53237543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).