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

C30H27FN6O — CID 77161795

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

7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 77161795) has the molecular formula C30H27FN6O and a molecular weight of 506.59 g/mol. Its IUPAC name is 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 77161795
• Molecular Formula: C30H27FN6O
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.22
• IUPAC Name: 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• SMILES: COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CC5CN6)cc4C)ccnc23)ccc1F
• InChI: InChI=1S/C30H27FN6O/c1-18-13-22(36-17-21-15-23(36)16-34-21)4-5-24(18)26-9-12-33-30-28(20-3-6-25(31)27(14-20)38-2)29(35-37(26)30)19-7-10-32-11-8-19/h3-14,21,23,34H,15-17H2,1-2H3
• InChIKey: POYSOCRXJNCQAQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl]-3-(4-fluoro-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-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 77161795) is 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl]-3-(4-fluoro-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-methylphenyl]-3-(4-fluoro-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-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is COc1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CC5CN6)cc4C)ccnc23)ccc1F.

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

The InChIKey is POYSOCRXJNCQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O/c1-18-13-22(36-17-21-15-23(36)16-34-21)4-5-24(18)26-9-12-33-30-28(20-3-6-25(31)27(14-20)38-2)29(35-37(26)30)19-7-10-32-11-8-19/h3-14,21,23,34H,15-17H2,1-2H3.

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

7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 506.59 g/mol, XLogP of 5.13, 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-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 77161795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).