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

C33H26N8 — CID 90973438

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

7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 90973438) has the molecular formula C33H26N8 and a molecular weight of 534.63 g/mol. Its IUPAC name is 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 90973438
• Molecular Formula: C33H26N8
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.23
• IUPAC Name: 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• SMILES: c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CC5CN6)c5ccccc45)ccnc23)c2cn[nH]c2c1
• InChI: InChI=1S/C33H26N8/c1-2-5-24-23(4-1)25(8-9-29(24)40-19-21-16-22(40)17-36-21)30-12-15-35-33-31(26-6-3-7-28-27(26)18-37-38-28)32(39-41(30)33)20-10-13-34-14-11-20/h1-15,18,21-22,36H,16-17,19H2,(H,37,38)
• InChIKey: XVRCRLRYCBFBNB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 90973438) is 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-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)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5CC6CC5CN6)c5ccccc45)ccnc23)c2cn[nH]c2c1.

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

The InChIKey is XVRCRLRYCBFBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N8/c1-2-5-24-23(4-1)25(8-9-29(24)40-19-21-16-22(40)17-36-21)30-12-15-35-33-31(26-6-3-7-28-27(26)18-37-38-28)32(39-41(30)33)20-10-13-34-14-11-20/h1-15,18,21-22,36H,16-17,19H2,(H,37,38).

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

7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 534.63 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 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)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90973438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).