3-[7-[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

C29H26N6O — CID 46880136

IUPAC3-[7-[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
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1
InChIInChI=1S/C29H26N6O/c1-33-17-24-16-23(33)18-34(24)22-7-5-19(6-8-22)26-11-14-31-29-27(21-3-2-4-25(36)15-21)28(32-35(26)29)20-9-12-30-13-10-20/h2-15,23-24,36H,16-18H2,1H3/t23-,24-/m0/s1
InChIKeyMZPDPRITYJNRSG-ZEQRLZLVSA-N
MW474.57 g/mol
LogP4.72
Rot. Bonds4

About 3-[7-[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

3-[7-[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 (PubChem CID 46880136) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[7-[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.

Molecular Properties

Compound Name3-[7-[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
PubChem CID46880136
Molecular FormulaC29H26N6O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name3-[7-[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
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1
InChIInChI=1S/C29H26N6O/c1-33-17-24-16-23(33)18-34(24)22-7-5-19(6-8-22)26-11-14-31-29-27(21-3-2-4-25(36)15-21)28(32-35(26)29)20-9-12-30-13-10-20/h2-15,23-24,36H,16-18H2,1H3/t23-,24-/m0/s1
InChIKeyMZPDPRITYJNRSG-ZEQRLZLVSA-N
XLogP4.72
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[7-[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 with MolForge

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Related Compounds

Torkinib
CID 135565635
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
Ethyl 3-(3-(3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44225586
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
Ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486190
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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[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?
The IUPAC name of 3-[7-[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 46880136) is 3-[7-[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.
What is the SMILES notation for 3-[7-[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?
The canonical SMILES for 3-[7-[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 is CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)cc1.
What is the InChIKey of 3-[7-[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?
The InChIKey is MZPDPRITYJNRSG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H26N6O/c1-33-17-24-16-23(33)18-34(24)22-7-5-19(6-8-22)26-11-14-31-29-27(21-3-2-4-25(36)15-21)28(32-35(26)29)20-9-12-30-13-10-20/h2-15,23-24,36H,16-18H2,1H3/t23-,24-/m0/s1.
What are the key properties of 3-[7-[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?
3-[7-[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 has a molecular weight of 474.57 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[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 is sourced from PubChem (CID 46880136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).