2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide

C30H34N8O3 — CID 159554371

About 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide

2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide (PubChem CID 159554371) has the molecular formula C30H34N8O3 and a molecular weight of 579.81 g/mol. Its IUPAC name is 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide
• PubChem CID: 159554371
• Molecular Formula: C30H34N8O3
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.43
• IUPAC Name: 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide
• SMILES: [2H]C([2H])=C([2H])C(=O)Nc1cc(Nc2nccc(-n3nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c(C([2H])([2H])N(C)C([2H])([2H])[2H])c3[2H])n2)c(OC([2H])([2H])[2H])cc1N1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)/i1D2,2D3,4D3,5D,6D,7D,8D,9D,10D,13D2,14D2,15D2,16D2,19D2,20D
• InChIKey: RRMJMHOQSALEJJ-PGOOQLDTSA-N
• XLogP: 4.10
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide?

The IUPAC name of 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide (CID 159554371) is 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide?

The canonical SMILES for 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide is [2H]C([2H])=C([2H])C(=O)Nc1cc(Nc2nccc(-n3nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c(C([2H])([2H])N(C)C([2H])([2H])[2H])c3[2H])n2)c(OC([2H])([2H])[2H])cc1N1C([2H])([2H])C([2H])([2H])OC([2H])([2H])C1([2H])[2H].

What is the InChIKey of 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide?

The InChIKey is RRMJMHOQSALEJJ-PGOOQLDTSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h5-12,17-18,20H,1,13-16,19H2,2-4H3,(H,32,39)(H,31,33,34)/i1D2,2D3,4D3,5D,6D,7D,8D,9D,10D,13D2,14D2,15D2,16D2,19D2,20D.

What are the key properties of 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide?

2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide has a molecular weight of 579.81 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3-trideuterio-N-[5-[[4-[5-deuterio-4-[dideuterio-[methyl(trideuteriomethyl)amino]methyl]-3-(2,3,4,5,6-pentadeuteriophenyl)pyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 159554371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).