3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol

C28H23ClN6O — CID 46880103

IUPAC3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4Cl)ccnc23)c1
InChIInChI=1S/C28H23ClN6O/c29-24-14-20(34-16-19-13-21(34)15-32-19)4-5-23(24)25-8-11-31-28-26(18-2-1-3-22(36)12-18)27(33-35(25)28)17-6-9-30-10-7-17/h1-12,14,19,21,32,36H,13,15-16H2/t19-,21-/m0/s1
InChIKeyQAIFKOURADMRAF-FPOVZHCZSA-N
MW494.99 g/mol
LogP5.03
Rot. Bonds4

About 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol

3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 46880103) has the molecular formula C28H23ClN6O and a molecular weight of 494.99 g/mol. Its IUPAC name is 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID46880103
Molecular FormulaC28H23ClN6O
Molecular Weight494.99 g/mol
Exact Mass494.16
IUPAC Name3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4Cl)ccnc23)c1
InChIInChI=1S/C28H23ClN6O/c29-24-14-20(34-16-19-13-21(34)15-32-19)4-5-23(24)25-8-11-31-28-26(18-2-1-3-22(36)12-18)27(33-35(25)28)17-6-9-30-10-7-17/h1-12,14,19,21,32,36H,13,15-16H2/t19-,21-/m0/s1
InChIKeyQAIFKOURADMRAF-FPOVZHCZSA-N
XLogP5.03
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol with MolForge

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Related Compounds

2-Chloro-5-[13-(hydroxymethyl)-15-methyl-5-pyridin-4-yl-3,4,8,15-tetrazatetracyclo[10.2.1.02,10.03,7]pentadeca-2(10),4,6,8-tetraen-6-yl]phenol
CID 44207797
5-(7-(8-Azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-chlorophenol
CID 44225813
5-[7-(8-Acetyl-8-azabicyclo[3.2.1]oct-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-chlorophenol
CID 44225814
2-Chloro-5-(7-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 44226028
3-(3-Hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44226447
2-Chloro-5-{7-[4-(8-methyl-3,8-diaza-bicyclo[3.2.1]oct-3-yl)-phenyl]-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-3-yl}-phenol
CID 44226449
3-[7-[2-chloro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46198375
5-(7-(4-((1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 46879449
1-((1S,4S)-5-(4-(3-(4-fluoro-3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 46879450
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880075
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880076

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 46880103) is 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol is Oc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4Cl)ccnc23)c1.
What is the InChIKey of 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The InChIKey is QAIFKOURADMRAF-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H23ClN6O/c29-24-14-20(34-16-19-13-21(34)15-32-19)4-5-23(24)25-8-11-31-28-26(18-2-1-3-22(36)12-18)27(33-35(25)28)17-6-9-30-10-7-17/h1-12,14,19,21,32,36H,13,15-16H2/t19-,21-/m0/s1.
What are the key properties of 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol?
3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 494.99 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 46880103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).