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

C26H25N7O3 — CID 71681905

IUPAC1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C26H25N7O3/c1-4-19-8-18(5-6-35-19)33-24-21-9-20(16-11-28-31(2)13-16)15(10-27)7-22(21)36-25(24)23(30-26(33)34)17-12-29-32(3)14-17/h7,9,11-14,18-19H,4-6,8H2,1-3H3/t18-,19-/m0/s1
InChIKeyGYAFBLINDLEUJW-OALUTQOASA-N
MW483.53 g/mol
LogP3.95
Rot. Bonds4

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

1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 71681905) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
PubChem CID71681905
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C26H25N7O3/c1-4-19-8-18(5-6-35-19)33-24-21-9-20(16-11-28-31(2)13-16)15(10-27)7-22(21)36-25(24)23(30-26(33)34)17-12-29-32(3)14-17/h7,9,11-14,18-19H,4-6,8H2,1-3H3/t18-,19-/m0/s1
InChIKeyGYAFBLINDLEUJW-OALUTQOASA-N
XLogP3.95
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile (CID 71681905) is 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[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(-c5cnn(C)c5)cc4c32)CCO1.
What is the InChIKey of 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is GYAFBLINDLEUJW-OALUTQOASA-N. The full InChI is InChI=1S/C26H25N7O3/c1-4-19-8-18(5-6-35-19)33-24-21-9-20(16-11-28-31(2)13-16)15(10-27)7-22(21)36-25(24)23(30-26(33)34)17-12-29-32(3)14-17/h7,9,11-14,18-19H,4-6,8H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile?
1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 483.53 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 71681905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).