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

C29H23ClN8 — CID 90759200

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

7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 90759200) has the molecular formula C29H23ClN8 and a molecular weight of 519.01 g/mol. Its IUPAC name is 7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 90759200
• Molecular Formula: C29H23ClN8
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.17
• IUPAC Name: 7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
• SMILES: Clc1cc(N2CC3CC2CN3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
• InChI: InChI=1S/C29H23ClN8/c30-24-13-19(37-16-18-12-20(37)14-33-18)4-5-22(24)26-8-11-32-29-27(21-2-1-3-25-23(21)15-34-35-25)28(36-38(26)29)17-6-9-31-10-7-17/h1-11,13,15,18,20,33H,12,14,16H2,(H,34,35)
• InChIKey: VQSLLJVPWPZJFE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 90759200) is 7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

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

The canonical SMILES for 7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is Clc1cc(N2CC3CC2CN3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12.

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

The InChIKey is VQSLLJVPWPZJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN8/c30-24-13-19(37-16-18-12-20(37)14-33-18)4-5-22(24)26-8-11-32-29-27(21-2-1-3-25-23(21)15-34-35-25)28(36-38(26)29)17-6-9-31-10-7-17/h1-11,13,15,18,20,33H,12,14,16H2,(H,34,35).

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

7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 519.01 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 90759200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).