N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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 154589321

About N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide

N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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 154589321) has the molecular formula C30H34N8O3 and a molecular weight of 569.75 g/mol. Its IUPAC name is N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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: N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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: 154589321
• Molecular Formula: C30H34N8O3
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.37
• IUPAC Name: N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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])N(Cc1cn(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4C([2H])([2H])C([2H])([2H])OC([2H])([2H])C4([2H])[2H])cc3OC([2H])([2H])[2H])n2)nc1-c1ccccc1)C([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)/i2D2,3D2,4D3,13D2,14D2,15D2,16D2
• InChIKey: RRMJMHOQSALEJJ-KSPUFESQSA-N
• XLogP: 4.10
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
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 N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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 N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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 154589321) is N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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 N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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 N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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])N(Cc1cn(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4C([2H])([2H])C([2H])([2H])OC([2H])([2H])C4([2H])[2H])cc3OC([2H])([2H])[2H])n2)nc1-c1ccccc1)C([2H])[2H].

What is the InChIKey of N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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-KSPUFESQSA-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)/i2D2,3D2,4D3,13D2,14D2,15D2,16D2.

What are the key properties of N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)-4-(trideuteriomethoxy)phenyl]prop-2-enamide?

N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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 569.75 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-[[bis(dideuteriomethyl)amino]methyl]-3-phenylpyrazol-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 154589321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).