(5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone

C23H24FN7O4S — CID 163939393

About (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone

(5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone (PubChem CID 163939393) has the molecular formula C23H24FN7O4S and a molecular weight of 513.56 g/mol. Its IUPAC name is (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
• PubChem CID: 163939393
• Molecular Formula: C23H24FN7O4S
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.16
• IUPAC Name: (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
• SMILES: CS(=O)(=O)C1C=CC(n2ncc3c(OC4CCN(C(=O)c5ccc(N)cn5)CC4)ncnc32)=C(F)C1
• InChI: InChI=1S/C23H24FN7O4S/c1-36(33,34)16-3-5-20(18(24)10-16)31-21-17(12-29-31)22(28-13-27-21)35-15-6-8-30(9-7-15)23(32)19-4-2-14(25)11-26-19/h2-5,11-13,15-16H,6-10,25H2,1H3
• InChIKey: RPRLWUVIMTUMHE-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 146.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone?

The IUPAC name of (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone (CID 163939393) is (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone.

What is the SMILES notation for (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone?

The canonical SMILES for (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone is CS(=O)(=O)C1C=CC(n2ncc3c(OC4CCN(C(=O)c5ccc(N)cn5)CC4)ncnc32)=C(F)C1.

What is the InChIKey of (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone?

The InChIKey is RPRLWUVIMTUMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O4S/c1-36(33,34)16-3-5-20(18(24)10-16)31-21-17(12-29-31)22(28-13-27-21)35-15-6-8-30(9-7-15)23(32)19-4-2-14(25)11-26-19/h2-5,11-13,15-16H,6-10,25H2,1H3.

What are the key properties of (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone?

(5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone has a molecular weight of 513.56 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 163939393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).