1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol

C22H23N7O2 — CID 110220025

IUPAC1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol
SMILESCn1ccnc1C1(O)CCCN(c2ncc(-c3cnccn3)c(-c3ccco3)n2)CC1
InChIInChI=1S/C22H23N7O2/c1-28-12-9-25-20(28)22(30)5-3-10-29(11-6-22)21-26-14-16(17-15-23-7-8-24-17)19(27-21)18-4-2-13-31-18/h2,4,7-9,12-15,30H,3,5-6,10-11H2,1H3
InChIKeyMXHJPMAITMOBFR-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol

1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol (PubChem CID 110220025) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol
PubChem CID110220025
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol
SMILESCn1ccnc1C1(O)CCCN(c2ncc(-c3cnccn3)c(-c3ccco3)n2)CC1
InChIInChI=1S/C22H23N7O2/c1-28-12-9-25-20(28)22(30)5-3-10-29(11-6-22)21-26-14-16(17-15-23-7-8-24-17)19(27-21)18-4-2-13-31-18/h2,4,7-9,12-15,30H,3,5-6,10-11H2,1H3
InChIKeyMXHJPMAITMOBFR-UHFFFAOYSA-N
XLogP2.81
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol?
The IUPAC name of 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol (CID 110220025) is 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol.
What is the SMILES notation for 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol?
The canonical SMILES for 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol is Cn1ccnc1C1(O)CCCN(c2ncc(-c3cnccn3)c(-c3ccco3)n2)CC1.
What is the InChIKey of 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol?
The InChIKey is MXHJPMAITMOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-28-12-9-25-20(28)22(30)5-3-10-29(11-6-22)21-26-14-16(17-15-23-7-8-24-17)19(27-21)18-4-2-13-31-18/h2,4,7-9,12-15,30H,3,5-6,10-11H2,1H3.
What are the key properties of 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol?
1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol has a molecular weight of 417.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-5-pyrazin-2-ylpyrimidin-2-yl]-4-(1-methylimidazol-2-yl)azepan-4-ol is sourced from PubChem (CID 110220025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).