3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

C26H20FN5 — CID 46202081

IUPAC3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21
InChIInChI=1S/C26H20FN5/c27-22-6-2-5-21-24(22)25(28)32-26(21,20-9-10-31-23(12-20)16-7-8-16)19-4-1-3-17(11-19)18-13-29-15-30-14-18/h1-6,9-16H,7-8H2,(H2,28,32)
InChIKeyHLZIYZMSCOXBTI-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.57
Rot. Bonds4

About 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 46202081) has the molecular formula C26H20FN5 and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID46202081
Molecular FormulaC26H20FN5
Molecular Weight421.48 g/mol
Exact Mass421.17
IUPAC Name3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21
InChIInChI=1S/C26H20FN5/c27-22-6-2-5-21-24(22)25(28)32-26(21,20-9-10-31-23(12-20)16-7-8-16)19-4-1-3-17(11-19)18-13-29-15-30-14-18/h1-6,9-16H,7-8H2,(H2,28,32)
InChIKeyHLZIYZMSCOXBTI-UHFFFAOYSA-N
XLogP4.57
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 46202081) is 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21.
What is the InChIKey of 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is HLZIYZMSCOXBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5/c27-22-6-2-5-21-24(22)25(28)32-26(21,20-9-10-31-23(12-20)16-7-8-16)19-4-1-3-17(11-19)18-13-29-15-30-14-18/h1-6,9-16H,7-8H2,(H2,28,32).
What are the key properties of 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 421.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-4-pyridinyl)-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 46202081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).