4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine

C23H27ClN8O2S — CID 155765376

About 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine

4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine (PubChem CID 155765376) has the molecular formula C23H27ClN8O2S and a molecular weight of 518.06 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine
• PubChem CID: 155765376
• Molecular Formula: C23H27ClN8O2S
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine
• SMILES: [2H]C([2H])([2H])NCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)CC)CC4)ncc3[N+]#[C-])cn2)c(Cl)c1
• InChI: InChI=1S/C23H27ClN8O2S/c1-4-35(33,34)31-9-7-18(8-10-31)29-23-27-14-20(26-3)22(30-23)17-13-28-32(15-17)21-6-5-16(12-25-2)11-19(21)24/h5-6,11,13-15,18,25H,4,7-10,12H2,1-2H3,(H,27,29,30)/i2D3
• InChIKey: WYRNUEPYZJFEMN-BMSJAHLVSA-N
• XLogP: 3.48
• TPSA: 109.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine?

The IUPAC name of 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine (CID 155765376) is 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine.

What is the SMILES notation for 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine?

The canonical SMILES for 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine is [2H]C([2H])([2H])NCc1ccc(-n2cc(-c3nc(NC4CCN(S(=O)(=O)CC)CC4)ncc3[N+]#[C-])cn2)c(Cl)c1.

What is the InChIKey of 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine?

The InChIKey is WYRNUEPYZJFEMN-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H27ClN8O2S/c1-4-35(33,34)31-9-7-18(8-10-31)29-23-27-14-20(26-3)22(30-23)17-13-28-32(15-17)21-6-5-16(12-25-2)11-19(21)24/h5-6,11,13-15,18,25H,4,7-10,12H2,1-2H3,(H,27,29,30)/i2D3.

What are the key properties of 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine?

4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine has a molecular weight of 518.06 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine is sourced from PubChem (CID 155765376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).