3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile

C21H16ClFN8O — CID 166452971

IUPAC3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(-n2ncc3cnc(Nc4cc(NC5CCOC5)ncn4)cc32)c(Cl)c1
InChIInChI=1S/C21H16ClFN8O/c22-15-3-12(7-24)4-16(23)21(15)31-17-5-18(25-8-13(17)9-28-31)30-20-6-19(26-11-27-20)29-14-1-2-32-10-14/h3-6,8-9,11,14H,1-2,10H2,(H2,25,26,27,29,30)
InChIKeyICHUVZALGWLFLS-UHFFFAOYSA-N
MW450.87 g/mol
LogP3.82
Rot. Bonds5

About 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile

3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile (PubChem CID 166452971) has the molecular formula C21H16ClFN8O and a molecular weight of 450.87 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
PubChem CID166452971
Molecular FormulaC21H16ClFN8O
Molecular Weight450.87 g/mol
Exact Mass450.11
IUPAC Name3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
SMILESN#Cc1cc(F)c(-n2ncc3cnc(Nc4cc(NC5CCOC5)ncn4)cc32)c(Cl)c1
InChIInChI=1S/C21H16ClFN8O/c22-15-3-12(7-24)4-16(23)21(15)31-17-5-18(25-8-13(17)9-28-31)30-20-6-19(26-11-27-20)29-14-1-2-32-10-14/h3-6,8-9,11,14H,1-2,10H2,(H2,25,26,27,29,30)
InChIKeyICHUVZALGWLFLS-UHFFFAOYSA-N
XLogP3.82
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile (CID 166452971) is 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile is N#Cc1cc(F)c(-n2ncc3cnc(Nc4cc(NC5CCOC5)ncn4)cc32)c(Cl)c1.
What is the InChIKey of 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The InChIKey is ICHUVZALGWLFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN8O/c22-15-3-12(7-24)4-16(23)21(15)31-17-5-18(25-8-13(17)9-28-31)30-20-6-19(26-11-27-20)29-14-1-2-32-10-14/h3-6,8-9,11,14H,1-2,10H2,(H2,25,26,27,29,30).
What are the key properties of 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile has a molecular weight of 450.87 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 166452971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).