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

C29H25FN6O — CID 59177940

IUPAC7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@H]6C[C@@H]5CN6)cc4)ccnc23)ccc1F
InChIInChI=1S/C29H25FN6O/c1-37-26-14-20(4-7-24(26)30)27-28(19-8-11-31-12-9-19)34-36-25(10-13-32-29(27)36)18-2-5-22(6-3-18)35-17-21-15-23(35)16-33-21/h2-14,21,23,33H,15-17H2,1H3/t21-,23-/m1/s1
InChIKeyZZBKEJNYVUATIW-FYYLOGMGSA-N
MW492.56 g/mol
LogP4.82
Rot. Bonds5

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

7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 59177940) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID59177940
Molecular FormulaC29H25FN6O
Molecular Weight492.56 g/mol
Exact Mass492.21
IUPAC Name7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@H]6C[C@@H]5CN6)cc4)ccnc23)ccc1F
InChIInChI=1S/C29H25FN6O/c1-37-26-14-20(4-7-24(26)30)27-28(19-8-11-31-12-9-19)34-36-25(10-13-32-29(27)36)18-2-5-22(6-3-18)35-17-21-15-23(35)16-33-21/h2-14,21,23,33H,15-17H2,1H3/t21-,23-/m1/s1
InChIKeyZZBKEJNYVUATIW-FYYLOGMGSA-N
XLogP4.82
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Mak-683
CID 121412508
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
AZ-Tak1
CID 71543324
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Pyrazolo[3,4-d]pyrimidine 10
CID 6539961
US10125144, Example 18
CID 118010994
3-(3-Hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44226447
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-(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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 59177940) is 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@H]6C[C@@H]5CN6)cc4)ccnc23)ccc1F.
What is the InChIKey of 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is ZZBKEJNYVUATIW-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H25FN6O/c1-37-26-14-20(4-7-24(26)30)27-28(19-8-11-31-12-9-19)34-36-25(10-13-32-29(27)36)18-2-5-22(6-3-18)35-17-21-15-23(35)16-33-21/h2-14,21,23,33H,15-17H2,1H3/t21-,23-/m1/s1.
What are the key properties of 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 492.56 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 59177940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).