1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H32ClN5O3 — CID 130278486

About 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 130278486) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 130278486
• Molecular Formula: C26H32ClN5O3
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cc(Cl)cc(-c2cc(N3CC4OC5CCC54C3)n3ncc(C(C)C)c3n2)c1
• InChI: InChI=1S/C26H32ClN5O3/c1-15(2)20-11-29-32-24(31-12-23-26(14-31)5-4-22(26)35-23)9-21(30-25(20)32)16-6-17(27)8-19(7-16)34-13-18(33)10-28-3/h6-9,11,15,18,22-23,28,33H,4-5,10,12-14H2,1-3H3
• InChIKey: WSQOASRPLHDDIR-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 84.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 130278486) is 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2cc(N3CC4OC5CCC54C3)n3ncc(C(C)C)c3n2)c1.

What is the InChIKey of 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is WSQOASRPLHDDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-15(2)20-11-29-32-24(31-12-23-26(14-31)5-4-22(26)35-23)9-21(30-25(20)32)16-6-17(27)8-19(7-16)34-13-18(33)10-28-3/h6-9,11,15,18,22-23,28,33H,4-5,10,12-14H2,1-3H3.

What are the key properties of 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 498.03 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[7-(5-oxa-8-azatricyclo[4.3.0.01,4]nonan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 130278486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).