1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile

C27H24N6O3 — CID 86573000

IUPAC1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cccnc5)cc4c32)CCO1
InChIInChI=1S/C27H24N6O3/c1-3-20-10-19(6-8-35-20)33-25-22-11-21(16-5-4-7-29-13-16)17(12-28)9-23(22)36-26(25)24(31-27(33)34)18-14-30-32(2)15-18/h4-5,7,9,11,13-15,19-20H,3,6,8,10H2,1-2H3/t19-,20-/m0/s1
InChIKeyBWTKYKSUROPSHR-PMACEKPBSA-N
MW480.53 g/mol
LogP4.61
Rot. Bonds4

About 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile

1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 86573000) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
PubChem CID86573000
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cccnc5)cc4c32)CCO1
InChIInChI=1S/C27H24N6O3/c1-3-20-10-19(6-8-35-20)33-25-22-11-21(16-5-4-7-29-13-16)17(12-28)9-23(22)36-26(25)24(31-27(33)34)18-14-30-32(2)15-18/h4-5,7,9,11,13-15,19-20H,3,6,8,10H2,1-2H3/t19-,20-/m0/s1
InChIKeyBWTKYKSUROPSHR-PMACEKPBSA-N
XLogP4.61
TPSA111.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile (CID 86573000) is 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile is CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cccnc5)cc4c32)CCO1.
What is the InChIKey of 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is BWTKYKSUROPSHR-PMACEKPBSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-3-20-10-19(6-8-35-20)33-25-22-11-21(16-5-4-7-29-13-16)17(12-28)9-23(22)36-26(25)24(31-27(33)34)18-14-30-32(2)15-18/h4-5,7,9,11,13-15,19-20H,3,6,8,10H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile?
1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 480.53 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 86573000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).