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

C30H28N6O — CID 46879518

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

3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 46879518) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 46879518
• Molecular Formula: C30H28N6O
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.23
• IUPAC Name: 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• SMILES: COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6C)cc4)ccnc23)c1
• InChI: InChI=1S/C30H28N6O/c1-34-18-25-17-24(34)19-35(25)23-8-6-20(7-9-23)27-12-15-32-30-28(22-4-3-5-26(16-22)37-2)29(33-36(27)30)21-10-13-31-14-11-21/h3-16,24-25H,17-19H2,1-2H3/t24-,25-/m0/s1
• InChIKey: XGUFURVFQMAHHN-DQEYMECFSA-N
• XLogP: 5.03
• TPSA: 58.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 46879518) is 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6C)cc4)ccnc23)c1.

What is the InChIKey of 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The InChIKey is XGUFURVFQMAHHN-DQEYMECFSA-N. The full InChI is InChI=1S/C30H28N6O/c1-34-18-25-17-24(34)19-35(25)23-8-6-20(7-9-23)27-12-15-32-30-28(22-4-3-5-26(16-22)37-2)29(33-36(27)30)21-10-13-31-14-11-21/h3-16,24-25H,17-19H2,1-2H3/t24-,25-/m0/s1.

What are the key properties of 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 488.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxyphenyl)-7-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46879518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).