3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C31H39N7O2 — CID 162705829

About 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162705829) has the molecular formula C31H39N7O2 and a molecular weight of 546.73 g/mol. Its IUPAC name is 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 162705829
• Molecular Formula: C31H39N7O2
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.35
• IUPAC Name: 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: [2H]C([2H])=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)(C)C([2H])([2H])[2H])c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H39N7O2/c1-9-29(39)33-24-18-25(28(40-8)19-27(24)37(7)17-16-36(5)6)35-30-32-15-14-23(34-30)22-20-38(31(2,3)4)26-13-11-10-12-21(22)26/h9-15,18-20H,1,16-17H2,2-8H3,(H,33,39)(H,32,34,35)/i1D2,2D3
• InChIKey: DKPIHGDUUSQTRF-KPAILUHGSA-N
• XLogP: 5.73
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 162705829) is 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is [2H]C([2H])=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)(C)C([2H])([2H])[2H])c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is DKPIHGDUUSQTRF-KPAILUHGSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-9-29(39)33-24-18-25(28(40-8)19-27(24)37(7)17-16-36(5)6)35-30-32-15-14-23(34-30)22-20-38(31(2,3)4)26-13-11-10-12-21(22)26/h9-15,18-20H,1,16-17H2,2-8H3,(H,33,39)(H,32,34,35)/i1D2,2D3.

What are the key properties of 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 546.73 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(1,1,1-trideuterio-2-methylpropan-2-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162705829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).