N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide

C87H102N18O6 — CID 160604096

About N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide

N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide (PubChem CID 160604096) has the molecular formula C87H102N18O6 and a molecular weight of 1523.06 g/mol. Its IUPAC name is N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 160604096
• Molecular Formula: C87H102N18O6
• Molecular Weight: 1523.06 g/mol
• Exact Mass: 1521.99
• IUPAC Name: N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
• SMILES: [2H]C([2H])=C([2H])C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])=C([2H])C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])=C([2H])C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CCN(C)C)C([2H])([2H])[2H]
• InChI: InChI=1S/3C29H34N6O2/c3*1-7-29(36)32-24-16-20(27(37-6)18-26(24)34(4)15-14-33(2)3)17-28-30-13-12-23(31-28)22-19-35(5)25-11-9-8-10-21(22)25/h3*7-13,16,18-19H,1,14-15,17H2,2-6H3,(H,32,36)/i1D2,2D3,3D3,4D3,7D;1D2,2D3,3D3,7D;1D2,4D3,7D
• InChIKey: REQNJEOSFCRBJM-OLIKNIJSSA-N
• XLogP: 13.07
• TPSA: 226.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.06
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide (CID 160604096) is N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide is [2H]C([2H])=C([2H])C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])=C([2H])C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CCN(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H].[2H]C([2H])=C([2H])C(=O)Nc1cc(Cc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CCN(C)C)C([2H])([2H])[2H].

What is the InChIKey of N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is REQNJEOSFCRBJM-OLIKNIJSSA-N. The full InChI is InChI=1S/3C29H34N6O2/c3*1-7-29(36)32-24-16-20(27(37-6)18-26(24)34(4)15-14-33(2)3)17-28-30-13-12-23(31-28)22-19-35(5)25-11-9-8-10-21(22)25/h3*7-13,16,18-19H,1,14-15,17H2,2-6H3,(H,32,36)/i1D2,2D3,3D3,4D3,7D;1D2,2D3,3D3,7D;1D2,4D3,7D.

What are the key properties of N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide?

N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 1523.06 g/mol, XLogP of 13.07, 36 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;N-[2-[2-[bis(trideuteriomethyl)amino]ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-2,3,3-trideuterioprop-2-enamide;2,3,3-trideuterio-N-[2-[2-(dimethylamino)ethyl-(trideuteriomethyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 160604096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).