2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile

C23H19N5 — CID 126616534

IUPAC2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CC(CN)(c1cccc(-c3ncnc4[nH]ccc34)c1)C2
InChIInChI=1S/C23H19N5/c24-12-15-4-5-17-10-23(13-25,11-18(17)8-15)19-3-1-2-16(9-19)21-20-6-7-26-22(20)28-14-27-21/h1-9,14H,10-11,13,25H2,(H,26,27,28)
InChIKeyFKDCWEOOQMLGFP-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.49
Rot. Bonds3

About 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile

2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile (PubChem CID 126616534) has the molecular formula C23H19N5 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile
PubChem CID126616534
Molecular FormulaC23H19N5
Molecular Weight365.44 g/mol
Exact Mass365.16
IUPAC Name2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CC(CN)(c1cccc(-c3ncnc4[nH]ccc34)c1)C2
InChIInChI=1S/C23H19N5/c24-12-15-4-5-17-10-23(13-25,11-18(17)8-15)19-3-1-2-16(9-19)21-20-6-7-26-22(20)28-14-27-21/h1-9,14H,10-11,13,25H2,(H,26,27,28)
InChIKeyFKDCWEOOQMLGFP-UHFFFAOYSA-N
XLogP3.49
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile?
The IUPAC name of 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile (CID 126616534) is 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile.
What is the SMILES notation for 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile?
The canonical SMILES for 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile is N#Cc1ccc2c(c1)CC(CN)(c1cccc(-c3ncnc4[nH]ccc34)c1)C2.
What is the InChIKey of 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile?
The InChIKey is FKDCWEOOQMLGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5/c24-12-15-4-5-17-10-23(13-25,11-18(17)8-15)19-3-1-2-16(9-19)21-20-6-7-26-22(20)28-14-27-21/h1-9,14H,10-11,13,25H2,(H,26,27,28).
What are the key properties of 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile?
2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile has a molecular weight of 365.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 126616534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).