(3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C23H31FN8O3 — CID 122509911

About (3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 122509911) has the molecular formula C23H31FN8O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: (3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 122509911
• Molecular Formula: C23H31FN8O3
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.25
• IUPAC Name: (3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CC(C)n1nc(N2CCO[C@@H](CO)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21
• InChI: InChI=1S/C23H31FN8O3/c1-14(2)32-18-9-21(26-10-16(18)22(29-32)30-7-8-35-15(11-30)13-33)27-20-3-5-25-23(28-20)31-6-4-19(34)17(24)12-31/h3,5,9-10,14-15,17,19,33-34H,4,6-8,11-13H2,1-2H3,(H,25,26,27,28)/t15-,17+,19-/m1/s1
• InChIKey: KTNAGMDLOPOYMO-HHXXYDBFSA-N
• XLogP: 1.65
• TPSA: 124.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 122509911) is (3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

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

The canonical SMILES for (3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)n1nc(N2CCO[C@@H](CO)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21.

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

The InChIKey is KTNAGMDLOPOYMO-HHXXYDBFSA-N. The full InChI is InChI=1S/C23H31FN8O3/c1-14(2)32-18-9-21(26-10-16(18)22(29-32)30-7-8-35-15(11-30)13-33)27-20-3-5-25-23(28-20)31-6-4-19(34)17(24)12-31/h3,5,9-10,14-15,17,19,33-34H,4,6-8,11-13H2,1-2H3,(H,25,26,27,28)/t15-,17+,19-/m1/s1.

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

(3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 486.55 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-fluoro-1-[4-[[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 122509911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).