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

C23H25N5O5 — CID 59662829

IUPAC[4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone
SMILES[2H]C([2H])([2H])Oc1cc2nc(N3CCN(C(=O)C4([2H])COc5ccccc5O4)CC3)nc(N)c2cc1OC([2H])([2H])[2H]
InChIInChI=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)/i1D3,2D3,20D
InChIKeyRUZYUOTYCVRMRZ-ZGBMZCDDSA-N
MW458.53 g/mol
LogP1.72
Rot. Bonds6

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

[4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone (PubChem CID 59662829) has the molecular formula C23H25N5O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone
PubChem CID59662829
Molecular FormulaC23H25N5O5
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name[4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone
SMILES[2H]C([2H])([2H])Oc1cc2nc(N3CCN(C(=O)C4([2H])COc5ccccc5O4)CC3)nc(N)c2cc1OC([2H])([2H])[2H]
InChIInChI=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)/i1D3,2D3,20D
InChIKeyRUZYUOTYCVRMRZ-ZGBMZCDDSA-N
XLogP1.72
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-deuterio-2H-1,4-benzodioxin-3-yl)-[3,3,5,5-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone
CID 59662860
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 6604102
[4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-(2,2,3-trideuterio-1,4-benzodioxin-3-yl)methanone
CID 59662764
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
CID 143009855
[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
bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid
CID 173083883
[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 12920018
(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone
CID 59662913
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid
CID 88503169
2,3-dihydro-1,4-benzodioxin-3-yl-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
CID 59662917
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-hydroxypiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 21434807
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 66773512

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone (CID 59662829) is [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone is [2H]C([2H])([2H])Oc1cc2nc(N3CCN(C(=O)C4([2H])COc5ccccc5O4)CC3)nc(N)c2cc1OC([2H])([2H])[2H].
What is the InChIKey of [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone?
The InChIKey is RUZYUOTYCVRMRZ-ZGBMZCDDSA-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)/i1D3,2D3,20D.
What are the key properties of [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone?
[4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone has a molecular weight of 458.53 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 59662829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).