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

C26H26N6O3 — CID 71602378

IUPAC4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCNc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C26H26N6O3/c1-27-22-8-6-17(13-28-22)23-25-24(32(26(33)30-23)10-9-19-4-3-11-34-19)20-12-16(5-7-21(20)35-25)18-14-29-31(2)15-18/h5-8,12-15,19H,3-4,9-11H2,1-2H3,(H,27,28)
InChIKeyFNIVQLRCXVGJSR-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.22
Rot. Bonds6

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

4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71602378) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71602378
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCNc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C26H26N6O3/c1-27-22-8-6-17(13-28-22)23-25-24(32(26(33)30-23)10-9-19-4-3-11-34-19)20-12-16(5-7-21(20)35-25)18-14-29-31(2)15-18/h5-8,12-15,19H,3-4,9-11H2,1-2H3,(H,27,28)
InChIKeyFNIVQLRCXVGJSR-UHFFFAOYSA-N
XLogP4.22
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71602378) is 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is CNc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1.
What is the InChIKey of 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is FNIVQLRCXVGJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-27-22-8-6-17(13-28-22)23-25-24(32(26(33)30-23)10-9-19-4-3-11-34-19)20-12-16(5-7-21(20)35-25)18-14-29-31(2)15-18/h5-8,12-15,19H,3-4,9-11H2,1-2H3,(H,27,28).
What are the key properties of 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 470.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(methylamino)-3-pyridinyl]-8-(1-methylpyrazol-4-yl)-1-[2-(oxolan-2-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71602378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).