1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H37N5O4 — CID 123712366

About 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123712366) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123712366
• Molecular Formula: C27H37N5O4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.28
• IUPAC Name: 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cc(OC)cc(-c2cc(N3C4COCC3C(C)C4)n3ncc(C(C)C)c3n2)c1
• InChI: InChI=1S/C27H37N5O4/c1-16(2)23-12-29-32-26(31-19-6-17(3)25(31)15-35-13-19)10-24(30-27(23)32)18-7-21(34-5)9-22(8-18)36-14-20(33)11-28-4/h7-10,12,16-17,19-20,25,28,33H,6,11,13-15H2,1-5H3
• InChIKey: HKVVVBXBTMGPDX-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 93.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123712366) is 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-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-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(OC)cc(-c2cc(N3C4COCC3C(C)C4)n3ncc(C(C)C)c3n2)c1.

What is the InChIKey of 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is HKVVVBXBTMGPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-16(2)23-12-29-32-26(31-19-6-17(3)25(31)15-35-13-19)10-24(30-27(23)32)18-7-21(34-5)9-22(8-18)36-14-20(33)11-28-4/h7-10,12,16-17,19-20,25,28,33H,6,11,13-15H2,1-5H3.

What are the key properties of 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 495.62 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-5-[7-(6-methyl-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123712366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).