5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C32H32FN7O2S — CID 177374446

About 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 177374446) has the molecular formula C32H32FN7O2S and a molecular weight of 597.72 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 177374446
• Molecular Formula: C32H32FN7O2S
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.23
• IUPAC Name: 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1
• InChI: InChI=1S/C32H32FN7O2S/c33-24-3-1-23(2-4-24)29-20-40(32-30(29)31(34)36-21-37-32)26-11-15-38(16-12-26)17-22-18-39(19-22)25-5-7-27(8-6-25)43(41,42)28-9-13-35-14-10-28/h1-10,13-14,20-22,26H,11-12,15-19H2,(H2,34,36,37)
• InChIKey: ZKIBAYDJDZFTQT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 177374446) is 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)CC1.

What is the InChIKey of 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ZKIBAYDJDZFTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2S/c33-24-3-1-23(2-4-24)29-20-40(32-30(29)31(34)36-21-37-32)26-11-15-38(16-12-26)17-22-18-39(19-22)25-5-7-27(8-6-25)43(41,42)28-9-13-35-14-10-28/h1-10,13-14,20-22,26H,11-12,15-19H2,(H2,34,36,37).

What are the key properties of 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 597.72 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-7-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177374446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).