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

C29H25FN6O — CID 75223636

IUPAC7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CC5CN6)cc4F)ccnc23)c1
InChIInChI=1S/C29H25FN6O/c1-37-23-4-2-3-19(13-23)27-28(18-7-10-31-11-8-18)34-36-26(9-12-32-29(27)36)24-6-5-21(15-25(24)30)35-17-20-14-22(35)16-33-20/h2-13,15,20,22,33H,14,16-17H2,1H3
InChIKeyTVWBHTHGDNQIBV-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.82
Rot. Bonds5

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

7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 75223636) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID75223636
Molecular FormulaC29H25FN6O
Molecular Weight492.56 g/mol
Exact Mass492.21
IUPAC Name7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CC5CN6)cc4F)ccnc23)c1
InChIInChI=1S/C29H25FN6O/c1-37-23-4-2-3-19(13-23)27-28(18-7-10-31-11-8-18)34-36-26(9-12-32-29(27)36)24-6-5-21(15-25(24)30)35-17-20-14-22(35)16-33-20/h2-13,15,20,22,33H,14,16-17H2,1H3
InChIKeyTVWBHTHGDNQIBV-UHFFFAOYSA-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-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(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-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 75223636) is 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CC5CN6)cc4F)ccnc23)c1.
What is the InChIKey of 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is TVWBHTHGDNQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O/c1-37-23-4-2-3-19(13-23)27-28(18-7-10-31-11-8-18)34-36-26(9-12-32-29(27)36)24-6-5-21(15-25(24)30)35-17-20-14-22(35)16-33-20/h2-13,15,20,22,33H,14,16-17H2,1H3.
What are the key properties of 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(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-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 75223636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).