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

C28H24N4 — CID 126616470

IUPAC[5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C28H24N4/c29-17-28(15-22-10-9-20(13-23(22)16-28)19-5-2-1-3-6-19)24-8-4-7-21(14-24)26-25-11-12-30-27(25)32-18-31-26/h1-14,18H,15-17,29H2,(H,30,31,32)
InChIKeyUPPUQMGDNDJJHX-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.29
Rot. Bonds4

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

[5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (PubChem CID 126616470) has the molecular formula C28H24N4 and a molecular weight of 416.53 g/mol. Its IUPAC name is [5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.

Molecular Properties

Compound Name[5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
PubChem CID126616470
Molecular FormulaC28H24N4
Molecular Weight416.53 g/mol
Exact Mass416.20
IUPAC Name[5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C28H24N4/c29-17-28(15-22-10-9-20(13-23(22)16-28)19-5-2-1-3-6-19)24-8-4-7-21(14-24)26-25-11-12-30-27(25)32-18-31-26/h1-14,18H,15-17,29H2,(H,30,31,32)
InChIKeyUPPUQMGDNDJJHX-UHFFFAOYSA-N
XLogP5.29
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [5-phenyl-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-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The IUPAC name of [5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (CID 126616470) is [5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.
What is the SMILES notation for [5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The canonical SMILES for [5-phenyl-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(-c3ccccc3)cc2C1.
What is the InChIKey of [5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The InChIKey is UPPUQMGDNDJJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4/c29-17-28(15-22-10-9-20(13-23(22)16-28)19-5-2-1-3-6-19)24-8-4-7-21(14-24)26-25-11-12-30-27(25)32-18-31-26/h1-14,18H,15-17,29H2,(H,30,31,32).
What are the key properties of [5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
[5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine has a molecular weight of 416.53 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine is sourced from PubChem (CID 126616470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).