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

C29H25ClN6O — CID 46198375

IUPAC3-[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
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)c(Cl)c1
InChIInChI=1S/C29H25ClN6O/c1-34-16-22-14-21(34)17-35(22)20-5-6-24(25(30)15-20)26-9-12-32-29-27(19-3-2-4-23(37)13-19)28(33-36(26)29)18-7-10-31-11-8-18/h2-13,15,21-22,37H,14,16-17H2,1H3/t21-,22-/m0/s1
InChIKeyDODFKUBADJWIEL-VXKWHMMOSA-N
MW509.01 g/mol
LogP5.38
Rot. Bonds4

About 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

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 (PubChem CID 46198375) has the molecular formula C29H25ClN6O and a molecular weight of 509.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID46198375
Molecular FormulaC29H25ClN6O
Molecular Weight509.01 g/mol
Exact Mass508.18
IUPAC Name3-[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
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)c(Cl)c1
InChIInChI=1S/C29H25ClN6O/c1-34-16-22-14-21(34)17-35(22)20-5-6-24(25(30)15-20)26-9-12-32-29-27(19-3-2-4-23(37)13-19)28(33-36(26)29)18-7-10-31-11-8-18/h2-13,15,21-22,37H,14,16-17H2,1H3/t21-,22-/m0/s1
InChIKeyDODFKUBADJWIEL-VXKWHMMOSA-N
XLogP5.38
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
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)-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-[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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(O)c4)c(-c4ccncc4)nn23)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is DODFKUBADJWIEL-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H25ClN6O/c1-34-16-22-14-21(34)17-35(22)20-5-6-24(25(30)15-20)26-9-12-32-29-27(19-3-2-4-23(37)13-19)28(33-36(26)29)18-7-10-31-11-8-18/h2-13,15,21-22,37H,14,16-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.01 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46198375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).