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

C26H26FN5 — CID 126616973

IUPAC[5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(CN3CC(F)C3)cc2C1
InChIInChI=1S/C26H26FN5/c27-22-13-32(14-22)12-17-4-5-19-10-26(15-28,11-20(19)8-17)21-3-1-2-18(9-21)24-23-6-7-29-25(23)31-16-30-24/h1-9,16,22H,10-15,28H2,(H,29,30,31)
InChIKeySHDZITKVAPFOTG-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.77
Rot. Bonds5

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

[5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (PubChem CID 126616973) has the molecular formula C26H26FN5 and a molecular weight of 427.53 g/mol. Its IUPAC name is [5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
PubChem CID126616973
Molecular FormulaC26H26FN5
Molecular Weight427.53 g/mol
Exact Mass427.22
IUPAC Name[5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(CN3CC(F)C3)cc2C1
InChIInChI=1S/C26H26FN5/c27-22-13-32(14-22)12-17-4-5-19-10-26(15-28,11-20(19)8-17)21-3-1-2-18(9-21)24-23-6-7-29-25(23)31-16-30-24/h1-9,16,22H,10-15,28H2,(H,29,30,31)
InChIKeySHDZITKVAPFOTG-UHFFFAOYSA-N
XLogP3.77
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The IUPAC name of [5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (CID 126616973) is [5-[(3-fluoroazetidin-1-yl)methyl]-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-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The canonical SMILES for [5-[(3-fluoroazetidin-1-yl)methyl]-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(CN3CC(F)C3)cc2C1.
What is the InChIKey of [5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The InChIKey is SHDZITKVAPFOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5/c27-22-13-32(14-22)12-17-4-5-19-10-26(15-28,11-20(19)8-17)21-3-1-2-18(9-21)24-23-6-7-29-25(23)31-16-30-24/h1-9,16,22H,10-15,28H2,(H,29,30,31).
What are the key properties of [5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
[5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine has a molecular weight of 427.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-fluoroazetidin-1-yl)methyl]-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine is sourced from PubChem (CID 126616973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).