4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine

C25H30FN3O — CID 168928545

IUPAC4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine
SMILESCNc1cc(-c2cccc(-c3cc(NCCC(C)(C)OC)c(F)cc3C)c2)ccn1
InChIInChI=1S/C25H30FN3O/c1-17-13-22(26)23(28-12-10-25(2,3)30-5)16-21(17)20-8-6-7-18(14-20)19-9-11-29-24(15-19)27-4/h6-9,11,13-16,28H,10,12H2,1-5H3,(H,27,29)
InChIKeyRQMCNVMVJWBASI-UHFFFAOYSA-N
MW407.53 g/mol
LogP6.13
Rot. Bonds8

About 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine

4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine (PubChem CID 168928545) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine
PubChem CID168928545
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine
SMILESCNc1cc(-c2cccc(-c3cc(NCCC(C)(C)OC)c(F)cc3C)c2)ccn1
InChIInChI=1S/C25H30FN3O/c1-17-13-22(26)23(28-12-10-25(2,3)30-5)16-21(17)20-8-6-7-18(14-20)19-9-11-29-24(15-19)27-4/h6-9,11,13-16,28H,10,12H2,1-5H3,(H,27,29)
InChIKeyRQMCNVMVJWBASI-UHFFFAOYSA-N
XLogP6.13
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine?
The IUPAC name of 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine (CID 168928545) is 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine?
The canonical SMILES for 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine is CNc1cc(-c2cccc(-c3cc(NCCC(C)(C)OC)c(F)cc3C)c2)ccn1.
What is the InChIKey of 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine?
The InChIKey is RQMCNVMVJWBASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O/c1-17-13-22(26)23(28-12-10-25(2,3)30-5)16-21(17)20-8-6-7-18(14-20)19-9-11-29-24(15-19)27-4/h6-9,11,13-16,28H,10,12H2,1-5H3,(H,27,29).
What are the key properties of 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine?
4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine has a molecular weight of 407.53 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-fluoro-5-[(3-methoxy-3-methylbutyl)amino]-2-methylphenyl]phenyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 168928545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).