1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C24H24N6O3 — CID 71603224

IUPAC1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCNc1ccc(-c2nc(=O)n(CCCOC)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C24H24N6O3/c1-25-20-8-6-16(12-26-20)21-23-22(30(24(31)28-21)9-4-10-32-3)18-11-15(5-7-19(18)33-23)17-13-27-29(2)14-17/h5-8,11-14H,4,9-10H2,1-3H3,(H,25,26)
InChIKeyXLPWWYXPUOQJRK-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.68
Rot. Bonds7

About 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71603224) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71603224
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCNc1ccc(-c2nc(=O)n(CCCOC)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C24H24N6O3/c1-25-20-8-6-16(12-26-20)21-23-22(30(24(31)28-21)9-4-10-32-3)18-11-15(5-7-19(18)33-23)17-13-27-29(2)14-17/h5-8,11-14H,4,9-10H2,1-3H3,(H,25,26)
InChIKeyXLPWWYXPUOQJRK-UHFFFAOYSA-N
XLogP3.68
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71603224) is 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is CNc1ccc(-c2nc(=O)n(CCCOC)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1.
What is the InChIKey of 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is XLPWWYXPUOQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-25-20-8-6-16(12-26-20)21-23-22(30(24(31)28-21)9-4-10-32-3)18-11-15(5-7-19(18)33-23)17-13-27-29(2)14-17/h5-8,11-14H,4,9-10H2,1-3H3,(H,25,26).
What are the key properties of 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 444.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71603224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).