3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine

C29H31F2N5O — CID 140836979

IUPAC3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine
SMILESCOCCNc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H31F2N5O/c1-18-11-20(13-21(30)12-18)26-17-34-27-4-3-19(14-25(27)28(26)36-8-5-23(32)6-9-36)24-15-22(31)16-35-29(24)33-7-10-37-2/h3-4,11-17,23H,5-10,32H2,1-2H3,(H,33,35)
InChIKeyZNVUHYUTBJKTPU-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.54
Rot. Bonds7

About 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine

3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine (PubChem CID 140836979) has the molecular formula C29H31F2N5O and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine
PubChem CID140836979
Molecular FormulaC29H31F2N5O
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine
SMILESCOCCNc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H31F2N5O/c1-18-11-20(13-21(30)12-18)26-17-34-27-4-3-19(14-25(27)28(26)36-8-5-23(32)6-9-36)24-15-22(31)16-35-29(24)33-7-10-37-2/h3-4,11-17,23H,5-10,32H2,1-2H3,(H,33,35)
InChIKeyZNVUHYUTBJKTPU-UHFFFAOYSA-N
XLogP5.54
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine (CID 140836979) is 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine is COCCNc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine?
The InChIKey is ZNVUHYUTBJKTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O/c1-18-11-20(13-21(30)12-18)26-17-34-27-4-3-19(14-25(27)28(26)36-8-5-23(32)6-9-36)24-15-22(31)16-35-29(24)33-7-10-37-2/h3-4,11-17,23H,5-10,32H2,1-2H3,(H,33,35).
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine?
3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine has a molecular weight of 503.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-N-(2-methoxyethyl)pyridin-2-amine is sourced from PubChem (CID 140836979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).