5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one

C22H19FN8O2 — CID 126962268

IUPAC5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one
SMILESCOCCCN(c1nc(Nc2ccc3c(c2)=NC(=O)N=3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C22H19FN8O2/c1-33-9-3-8-31(19-5-2-4-16-14(19)11-25-30-16)20-15(23)12-24-21(29-20)26-13-6-7-17-18(10-13)28-22(32)27-17/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,30)(H,24,26,29)
InChIKeyYGSYHRSEFIWDDU-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.78
Rot. Bonds8

About 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one

5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one (PubChem CID 126962268) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one
PubChem CID126962268
Molecular FormulaC22H19FN8O2
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one
SMILESCOCCCN(c1nc(Nc2ccc3c(c2)=NC(=O)N=3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C22H19FN8O2/c1-33-9-3-8-31(19-5-2-4-16-14(19)11-25-30-16)20-15(23)12-24-21(29-20)26-13-6-7-17-18(10-13)28-22(32)27-17/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,30)(H,24,26,29)
InChIKeyYGSYHRSEFIWDDU-UHFFFAOYSA-N
XLogP2.78
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one?
The IUPAC name of 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one (CID 126962268) is 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one.
What is the SMILES notation for 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one?
The canonical SMILES for 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one is COCCCN(c1nc(Nc2ccc3c(c2)=NC(=O)N=3)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one?
The InChIKey is YGSYHRSEFIWDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O2/c1-33-9-3-8-31(19-5-2-4-16-14(19)11-25-30-16)20-15(23)12-24-21(29-20)26-13-6-7-17-18(10-13)28-22(32)27-17/h2,4-7,10-12H,3,8-9H2,1H3,(H,25,30)(H,24,26,29).
What are the key properties of 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one?
5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one has a molecular weight of 446.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[1H-indazol-4-yl(3-methoxypropyl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one is sourced from PubChem (CID 126962268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).