[5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine

C28H23FN4 — CID 126616723

IUPAC[5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3cccc(F)c3)cc2C1
InChIInChI=1S/C28H23FN4/c29-24-6-2-3-18(13-24)19-7-8-21-14-28(16-30,15-22(21)11-19)23-5-1-4-20(12-23)26-25-9-10-31-27(25)33-17-32-26/h1-13,17H,14-16,30H2,(H,31,32,33)
InChIKeyZVEIQZIFOCOMIG-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.43
Rot. Bonds4

About [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine

[5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (PubChem CID 126616723) has the molecular formula C28H23FN4 and a molecular weight of 434.52 g/mol. Its IUPAC name is [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
PubChem CID126616723
Molecular FormulaC28H23FN4
Molecular Weight434.52 g/mol
Exact Mass434.19
IUPAC Name[5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3cccc(F)c3)cc2C1
InChIInChI=1S/C28H23FN4/c29-24-6-2-3-18(13-24)19-7-8-21-14-28(16-30,15-22(21)11-19)23-5-1-4-20(12-23)26-25-9-10-31-27(25)33-17-32-26/h1-13,17H,14-16,30H2,(H,31,32,33)
InChIKeyZVEIQZIFOCOMIG-UHFFFAOYSA-N
XLogP5.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The IUPAC name of [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (CID 126616723) is [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.
What is the SMILES notation for [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The canonical SMILES for [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine is NCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3cccc(F)c3)cc2C1.
What is the InChIKey of [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The InChIKey is ZVEIQZIFOCOMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4/c29-24-6-2-3-18(13-24)19-7-8-21-14-28(16-30,15-22(21)11-19)23-5-1-4-20(12-23)26-25-9-10-31-27(25)33-17-32-26/h1-13,17H,14-16,30H2,(H,31,32,33).
What are the key properties of [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
[5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine has a molecular weight of 434.52 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine is sourced from PubChem (CID 126616723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).