3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C23H31FN8O2 — CID 123845664

About 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 123845664) has the molecular formula C23H31FN8O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 123845664
• Molecular Formula: C23H31FN8O2
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.26
• IUPAC Name: 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CC(C)n1nc(N2CCC(C)(O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc21
• InChI: InChI=1S/C23H31FN8O2/c1-14(2)32-17-10-20(26-11-15(17)21(29-32)31-9-6-23(3,34)13-31)27-19-4-7-25-22(28-19)30-8-5-18(33)16(24)12-30/h4,7,10-11,14,16,18,33-34H,5-6,8-9,12-13H2,1-3H3,(H,25,26,27,28)
• InChIKey: LYTUTEQXHCYNSQ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 115.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The IUPAC name of 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 123845664) is 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

What is the SMILES notation for 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The canonical SMILES for 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)n1nc(N2CCC(C)(O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(F)C4)n3)cc21.

What is the InChIKey of 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The InChIKey is LYTUTEQXHCYNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN8O2/c1-14(2)32-17-10-20(26-11-15(17)21(29-32)31-9-6-23(3,34)13-31)27-19-4-7-25-22(28-19)30-8-5-18(33)16(24)12-30/h4,7,10-11,14,16,18,33-34H,5-6,8-9,12-13H2,1-3H3,(H,25,26,27,28).

What are the key properties of 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 470.55 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[4-[[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 123845664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).