2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone

C22H26N8O3 — CID 71478218

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone
SMILESCNCCNc1nc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)nc2nccnc12
InChIInChI=1S/C22H26N8O3/c1-23-6-7-25-19-18-20(26-9-8-24-18)28-22(27-19)30-12-10-29(11-13-30)21(31)17-14-32-15-4-2-3-5-16(15)33-17/h2-5,8-9,17,23H,6-7,10-14H2,1H3,(H,25,26,27,28)
InChIKeyMUFYBQJWBDDYMY-UHFFFAOYSA-N
MW450.50 g/mol
LogP0.54
Rot. Bonds6

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone (PubChem CID 71478218) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone
PubChem CID71478218
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone
SMILESCNCCNc1nc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)nc2nccnc12
InChIInChI=1S/C22H26N8O3/c1-23-6-7-25-19-18-20(26-9-8-24-18)28-22(27-19)30-12-10-29(11-13-30)21(31)17-14-32-15-4-2-3-5-16(15)33-17/h2-5,8-9,17,23H,6-7,10-14H2,1H3,(H,25,26,27,28)
InChIKeyMUFYBQJWBDDYMY-UHFFFAOYSA-N
XLogP0.54
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351076
[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 41091020
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 6604102
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
CID 143009855
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56807662

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone (CID 71478218) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone is CNCCNc1nc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)nc2nccnc12.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone?
The InChIKey is MUFYBQJWBDDYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-23-6-7-25-19-18-20(26-9-8-24-18)28-22(27-19)30-12-10-29(11-13-30)21(31)17-14-32-15-4-2-3-5-16(15)33-17/h2-5,8-9,17,23H,6-7,10-14H2,1H3,(H,25,26,27,28).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone has a molecular weight of 450.50 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-[2-(methylamino)ethylamino]pteridin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 71478218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).