(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone

C24H24FN11O — CID 159693515

About (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone

(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone (PubChem CID 159693515) has the molecular formula C24H24FN11O and a molecular weight of 501.53 g/mol. Its IUPAC name is (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone
• PubChem CID: 159693515
• Molecular Formula: C24H24FN11O
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.21
• IUPAC Name: (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone
• SMILES: [C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ncc34)cn2)CN(N2CCN(C(=O)c3ccnc(C)c3F)CC2)C1
• InChI: InChI=1S/C24H24FN11O/c1-16-20(25)18(3-4-27-16)23(37)33-5-7-34(8-6-33)35-13-24(14-35,12-26-2)36-11-17(9-31-36)21-19-10-30-32-22(19)29-15-28-21/h3-4,9-11,15H,5-8,12-14H2,1H3,(H,28,29,30,32)
• InChIKey: KBUUTPHYXNDTQB-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 116.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone?

The IUPAC name of (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone (CID 159693515) is (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone.

What is the SMILES notation for (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone?

The canonical SMILES for (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone is [C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ncc34)cn2)CN(N2CCN(C(=O)c3ccnc(C)c3F)CC2)C1.

What is the InChIKey of (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone?

The InChIKey is KBUUTPHYXNDTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN11O/c1-16-20(25)18(3-4-27-16)23(37)33-5-7-34(8-6-33)35-13-24(14-35,12-26-2)36-11-17(9-31-36)21-19-10-30-32-22(19)29-15-28-21/h3-4,9-11,15H,5-8,12-14H2,1H3,(H,28,29,30,32).

What are the key properties of (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone?

(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone has a molecular weight of 501.53 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 159693515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).