[4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone

C23H25N5O5 — CID 59662767

About [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone

[4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone (PubChem CID 59662767) has the molecular formula C23H25N5O5 and a molecular weight of 461.54 g/mol. Its IUPAC name is [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone
• PubChem CID: 59662767
• Molecular Formula: C23H25N5O5
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.25
• IUPAC Name: [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone
• SMILES: [2H]N([2H])c1nc(N2CCN(C(=O)C3Oc4ccccc4OC3([2H])[2H])CC2)nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])cc12
• InChI: InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/i1D3,2D3,13D2/hD2
• InChIKey: RUZYUOTYCVRMRZ-FMOFHUFZSA-N
• XLogP: 1.72
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone?

The IUPAC name of [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone (CID 59662767) is [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone.

What is the SMILES notation for [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone?

The canonical SMILES for [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone is [2H]N([2H])c1nc(N2CCN(C(=O)C3Oc4ccccc4OC3([2H])[2H])CC2)nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])cc12.

What is the InChIKey of [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone?

The InChIKey is RUZYUOTYCVRMRZ-FMOFHUFZSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/i1D3,2D3,13D2/hD2.

What are the key properties of [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone?

[4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone has a molecular weight of 461.54 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone is sourced from PubChem (CID 59662767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).