5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one

C20H15ClN8O — CID 73228119

IUPAC5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one
SMILESCCN(c1nc(Nc2ccc3c(c2)=NC(=O)N=3)ncc1Cl)c1cccc2[nH]ncc12
InChIInChI=1S/C20H15ClN8O/c1-2-29(17-5-3-4-14-12(17)9-23-28-14)18-13(21)10-22-19(27-18)24-11-6-7-15-16(8-11)26-20(30)25-15/h3-10H,2H2,1H3,(H,23,28)(H,22,24,27)
InChIKeyZXQIFZYUVBNRNR-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.28
Rot. Bonds5

About 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one

5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one (PubChem CID 73228119) has the molecular formula C20H15ClN8O and a molecular weight of 418.85 g/mol. Its IUPAC name is 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one
PubChem CID73228119
Molecular FormulaC20H15ClN8O
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one
SMILESCCN(c1nc(Nc2ccc3c(c2)=NC(=O)N=3)ncc1Cl)c1cccc2[nH]ncc12
InChIInChI=1S/C20H15ClN8O/c1-2-29(17-5-3-4-14-12(17)9-23-28-14)18-13(21)10-22-19(27-18)24-11-6-7-15-16(8-11)26-20(30)25-15/h3-10H,2H2,1H3,(H,23,28)(H,22,24,27)
InChIKeyZXQIFZYUVBNRNR-UHFFFAOYSA-N
XLogP3.28
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one (CID 73228119) is 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one is CCN(c1nc(Nc2ccc3c(c2)=NC(=O)N=3)ncc1Cl)c1cccc2[nH]ncc12.
What is the InChIKey of 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one?
The InChIKey is ZXQIFZYUVBNRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN8O/c1-2-29(17-5-3-4-14-12(17)9-23-28-14)18-13(21)10-22-19(27-18)24-11-6-7-15-16(8-11)26-20(30)25-15/h3-10H,2H2,1H3,(H,23,28)(H,22,24,27).
What are the key properties of 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one?
5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one has a molecular weight of 418.85 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one is sourced from PubChem (CID 73228119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).