5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione

C19H13N7O2 — CID 126962213

IUPAC5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc21
InChIInChI=1S/C19H13N7O2/c27-17-11-5-4-10(8-12(11)18(28)25-17)22-19-20-7-6-16(24-19)23-14-2-1-3-15-13(14)9-21-26-15/h1-9H,(H,21,26)(H,25,27,28)(H2,20,22,23,24)
InChIKeyDYELFNAGOMVUGC-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.72
Rot. Bonds4

About 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione

5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione (PubChem CID 126962213) has the molecular formula C19H13N7O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione
PubChem CID126962213
Molecular FormulaC19H13N7O2
Molecular Weight371.36 g/mol
Exact Mass371.11
IUPAC Name5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc21
InChIInChI=1S/C19H13N7O2/c27-17-11-5-4-10(8-12(11)18(28)25-17)22-19-20-7-6-16(24-19)23-14-2-1-3-15-13(14)9-21-26-15/h1-9H,(H,21,26)(H,25,27,28)(H2,20,22,23,24)
InChIKeyDYELFNAGOMVUGC-UHFFFAOYSA-N
XLogP2.72
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione (CID 126962213) is 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc21.
What is the InChIKey of 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione?
The InChIKey is DYELFNAGOMVUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O2/c27-17-11-5-4-10(8-12(11)18(28)25-17)22-19-20-7-6-16(24-19)23-14-2-1-3-15-13(14)9-21-26-15/h1-9H,(H,21,26)(H,25,27,28)(H2,20,22,23,24).
What are the key properties of 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione?
5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione has a molecular weight of 371.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 126962213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).