3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C29H24ClFN6O — CID 72535780

IUPAC3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(F)cc4N4CC5CC4CN5)ccnc23)ccc1Cl
InChIInChI=1S/C29H24ClFN6O/c1-38-26-12-18(2-5-23(26)30)27-28(17-6-9-32-10-7-17)35-37-24(8-11-33-29(27)37)22-4-3-19(31)13-25(22)36-16-20-14-21(36)15-34-20/h2-13,20-21,34H,14-16H2,1H3
InChIKeyXMCUSAYLMFOUAE-UHFFFAOYSA-N
MW527.00 g/mol
LogP5.48
Rot. Bonds5

About 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 72535780) has the molecular formula C29H24ClFN6O and a molecular weight of 527.00 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID72535780
Molecular FormulaC29H24ClFN6O
Molecular Weight527.00 g/mol
Exact Mass526.17
IUPAC Name3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(F)cc4N4CC5CC4CN5)ccnc23)ccc1Cl
InChIInChI=1S/C29H24ClFN6O/c1-38-26-12-18(2-5-23(26)30)27-28(17-6-9-32-10-7-17)35-37-24(8-11-33-29(27)37)22-4-3-19(31)13-25(22)36-16-20-14-21(36)15-34-20/h2-13,20-21,34H,14-16H2,1H3
InChIKeyXMCUSAYLMFOUAE-UHFFFAOYSA-N
XLogP5.48
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

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
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
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
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]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
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
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
Ethyl 3-(3-(4-chloro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44225811
7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(4-chloro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226026
3-(4-Chloro-3-methoxyphenyl)-7-(8-ethyl-8-azabicyclo[3.2.1]oct-3-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226027

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 72535780) is 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(F)cc4N4CC5CC4CN5)ccnc23)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is XMCUSAYLMFOUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O/c1-38-26-12-18(2-5-23(26)30)27-28(17-6-9-32-10-7-17)35-37-24(8-11-33-29(27)37)22-4-3-19(31)13-25(22)36-16-20-14-21(36)15-34-20/h2-13,20-21,34H,14-16H2,1H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 527.00 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 72535780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).