6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

C29H34FN5O — CID 166093877

About 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine

6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (PubChem CID 166093877) has the molecular formula C29H34FN5O and a molecular weight of 487.62 g/mol. Its IUPAC name is 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
• PubChem CID: 166093877
• Molecular Formula: C29H34FN5O
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.27
• IUPAC Name: 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
• SMILES: C=C1NCCc2cc(-c3cc(-c4ccc(N5CCC(N(C)CCOC)C5)cc4)c(F)nc3N)ccc21
• InChI: InChI=1S/C29H34FN5O/c1-19-25-9-6-21(16-22(25)10-12-32-19)27-17-26(28(30)33-29(27)31)20-4-7-23(8-5-20)35-13-11-24(18-35)34(2)14-15-36-3/h4-9,16-17,24,32H,1,10-15,18H2,2-3H3,(H2,31,33)
• InChIKey: MGBRRFUFCSNVDI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 66.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The IUPAC name of 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine (CID 166093877) is 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine.

What is the SMILES notation for 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The canonical SMILES for 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is C=C1NCCc2cc(-c3cc(-c4ccc(N5CCC(N(C)CCOC)C5)cc4)c(F)nc3N)ccc21.

What is the InChIKey of 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

The InChIKey is MGBRRFUFCSNVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O/c1-19-25-9-6-21(16-22(25)10-12-32-19)27-17-26(28(30)33-29(27)31)20-4-7-23(8-5-20)35-13-11-24(18-35)34(2)14-15-36-3/h4-9,16-17,24,32H,1,10-15,18H2,2-3H3,(H2,31,33).

What are the key properties of 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine?

6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine has a molecular weight of 487.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine is sourced from PubChem (CID 166093877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).