6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

C29H32F2N4O — CID 142351276

About 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 142351276) has the molecular formula C29H32F2N4O and a molecular weight of 490.60 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

• Compound Name: 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
• PubChem CID: 142351276
• Molecular Formula: C29H32F2N4O
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.25
• IUPAC Name: 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
• SMILES: Cc1ccc(C2=C(c3cnc(OC4CCN(CCCF)C4)nc3)c3ccc(N)cc3CCC2)c(F)c1
• InChI: InChI=1S/C29H32F2N4O/c1-19-6-8-25(27(31)14-19)26-5-2-4-20-15-22(32)7-9-24(20)28(26)21-16-33-29(34-17-21)36-23-10-13-35(18-23)12-3-11-30/h6-9,14-17,23H,2-5,10-13,18,32H2,1H3
• InChIKey: MNUMOBDRCNCSMB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 64.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The IUPAC name of 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 142351276) is 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

What is the SMILES notation for 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The canonical SMILES for 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is Cc1ccc(C2=C(c3cnc(OC4CCN(CCCF)C4)nc3)c3ccc(N)cc3CCC2)c(F)c1.

What is the InChIKey of 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The InChIKey is MNUMOBDRCNCSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O/c1-19-6-8-25(27(31)14-19)26-5-2-4-20-15-22(32)7-9-24(20)28(26)21-16-33-29(34-17-21)36-23-10-13-35(18-23)12-3-11-30/h6-9,14-17,23H,2-5,10-13,18,32H2,1H3.

What are the key properties of 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 490.60 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluoro-4-methylphenyl)-5-[2-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 142351276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).