4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile

C24H22N6O — CID 175566686

IUPAC4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCN1CCN(c2ccccc2-c2nc(N)c(C#N)c(-c3cc4ccccc4o3)n2)CC1
InChIInChI=1S/C24H22N6O/c1-29-10-12-30(13-11-29)19-8-4-3-7-17(19)24-27-22(18(15-25)23(26)28-24)21-14-16-6-2-5-9-20(16)31-21/h2-9,14H,10-13H2,1H3,(H2,26,27,28)
InChIKeyJYAYFLMFUBUJJM-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.76
Rot. Bonds3

About 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile

4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 175566686) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID175566686
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile
SMILESCN1CCN(c2ccccc2-c2nc(N)c(C#N)c(-c3cc4ccccc4o3)n2)CC1
InChIInChI=1S/C24H22N6O/c1-29-10-12-30(13-11-29)19-8-4-3-7-17(19)24-27-22(18(15-25)23(26)28-24)21-14-16-6-2-5-9-20(16)31-21/h2-9,14H,10-13H2,1H3,(H2,26,27,28)
InChIKeyJYAYFLMFUBUJJM-UHFFFAOYSA-N
XLogP3.76
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile (CID 175566686) is 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile is CN1CCN(c2ccccc2-c2nc(N)c(C#N)c(-c3cc4ccccc4o3)n2)CC1.
What is the InChIKey of 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is JYAYFLMFUBUJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-29-10-12-30(13-11-29)19-8-4-3-7-17(19)24-27-22(18(15-25)23(26)28-24)21-14-16-6-2-5-9-20(16)31-21/h2-9,14H,10-13H2,1H3,(H2,26,27,28).
What are the key properties of 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile?
4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 410.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1-benzofuran-2-yl)-2-[2-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 175566686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).