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

C29H25Cl3N8 — CID 66877182

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

7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride (PubChem CID 66877182) has the molecular formula C29H25Cl3N8 and a molecular weight of 591.93 g/mol. Its IUPAC name is 7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride.

Molecular Properties

• Compound Name: 7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride
• PubChem CID: 66877182
• Molecular Formula: C29H25Cl3N8
• Molecular Weight: 591.93 g/mol
• Exact Mass: 590.13
• IUPAC Name: 7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride
• SMILES: Cl.Cl.Clc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
• InChI: InChI=1S/C29H23ClN8.2ClH/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);2*1H/t18-,20-;;/m0../s1
• InChIKey: ILWGWDBXQGBXPI-OINVMNEBSA-N
• XLogP: 6.05
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.93
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride (CID 66877182) is 7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride.

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

The canonical SMILES for 7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride is Cl.Cl.Clc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12.

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

The InChIKey is ILWGWDBXQGBXPI-OINVMNEBSA-N. The full InChI is InChI=1S/C29H23ClN8.2ClH/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);2*1H/t18-,20-;;/m0../s1.

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

7-[2-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride has a molecular weight of 591.93 g/mol, XLogP of 6.05, 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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;dihydrochloride is sourced from PubChem (CID 66877182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).