3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide

C26H23F3N6O — CID 24871630

IUPAC3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CC(F)(F)CN=C32)c1
InChIInChI=1S/C26H23F3N6O/c1-34(2)22(36)17-7-4-9-19(13-17)26(23-32-14-25(28,29)15-35(23)24(30)33-26)18-8-3-6-16(12-18)20-10-5-11-31-21(20)27/h3-13H,14-15H2,1-2H3,(H2,30,33)
InChIKeyRMPDYMWANJXSHZ-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.51
Rot. Bonds4

About 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide

3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide (PubChem CID 24871630) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide
PubChem CID24871630
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CC(F)(F)CN=C32)c1
InChIInChI=1S/C26H23F3N6O/c1-34(2)22(36)17-7-4-9-19(13-17)26(23-32-14-25(28,29)15-35(23)24(30)33-26)18-8-3-6-16(12-18)20-10-5-11-31-21(20)27/h3-13H,14-15H2,1-2H3,(H2,30,33)
InChIKeyRMPDYMWANJXSHZ-UHFFFAOYSA-N
XLogP3.51
TPSA87.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide (CID 24871630) is 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CC(F)(F)CN=C32)c1.
What is the InChIKey of 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide?
The InChIKey is RMPDYMWANJXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-34(2)22(36)17-7-4-9-19(13-17)26(23-32-14-25(28,29)15-35(23)24(30)33-26)18-8-3-6-16(12-18)20-10-5-11-31-21(20)27/h3-13H,14-15H2,1-2H3,(H2,30,33).
What are the key properties of 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide?
3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide has a molecular weight of 492.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-3,3-difluoro-8-[3-(2-fluoro-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-8-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 24871630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).