5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine

C36H25FN8 — CID 155371059

IUPAC5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(-c2ncc(-c3ccc(-c4ncccc4-c4ccn5nccc5n4)cc3C)cc2-c2ccn3nccc3n2)ccc1F
InChIInChI=1S/C36H25FN8/c1-22-18-24(35-28(4-3-13-38-35)31-11-16-44-33(42-31)9-14-40-44)5-7-27(22)26-20-29(32-12-17-45-34(43-32)10-15-41-45)36(39-21-26)25-6-8-30(37)23(2)19-25/h3-21H,1-2H3
InChIKeyVPXSRICPULIMJE-UHFFFAOYSA-N
MW588.65 g/mol
LogP7.65
Rot. Bonds5

About 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine

5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 155371059) has the molecular formula C36H25FN8 and a molecular weight of 588.65 g/mol. Its IUPAC name is 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
PubChem CID155371059
Molecular FormulaC36H25FN8
Molecular Weight588.65 g/mol
Exact Mass588.22
IUPAC Name5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(-c2ncc(-c3ccc(-c4ncccc4-c4ccn5nccc5n4)cc3C)cc2-c2ccn3nccc3n2)ccc1F
InChIInChI=1S/C36H25FN8/c1-22-18-24(35-28(4-3-13-38-35)31-11-16-44-33(42-31)9-14-40-44)5-7-27(22)26-20-29(32-12-17-45-34(43-32)10-15-41-45)36(39-21-26)25-6-8-30(37)23(2)19-25/h3-21H,1-2H3
InChIKeyVPXSRICPULIMJE-UHFFFAOYSA-N
XLogP7.65
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine (CID 155371059) is 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine is Cc1cc(-c2ncc(-c3ccc(-c4ncccc4-c4ccn5nccc5n4)cc3C)cc2-c2ccn3nccc3n2)ccc1F.
What is the InChIKey of 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is VPXSRICPULIMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25FN8/c1-22-18-24(35-28(4-3-13-38-35)31-11-16-44-33(42-31)9-14-40-44)5-7-27(22)26-20-29(32-12-17-45-34(43-32)10-15-41-45)36(39-21-26)25-6-8-30(37)23(2)19-25/h3-21H,1-2H3.
What are the key properties of 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine?
5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 588.65 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-3-methylphenyl)-5-[2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 155371059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).