4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile

C25H20N6O — CID 10409877

About 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 10409877) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 10409877
• Molecular Formula: C25H20N6O
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.17
• IUPAC Name: 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)ccc2c(Cc3cc[nH]c3)coc12
• InChI: InChI=1S/C25H20N6O/c1-16-22(7-6-21-19(15-32-24(16)21)12-18-8-10-27-14-18)30-23-9-11-28-25(31-23)29-20-4-2-17(13-26)3-5-20/h2-11,14-15,27H,12H2,1H3,(H2,28,29,30,31)
• InChIKey: DCEQQLYHTZJYRD-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 102.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile (CID 10409877) is 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile is Cc1c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)ccc2c(Cc3cc[nH]c3)coc12.

What is the InChIKey of 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is DCEQQLYHTZJYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O/c1-16-22(7-6-21-19(15-32-24(16)21)12-18-8-10-27-14-18)30-23-9-11-28-25(31-23)29-20-4-2-17(13-26)3-5-20/h2-11,14-15,27H,12H2,1H3,(H2,28,29,30,31).

What are the key properties of 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 420.48 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[7-methyl-3-(1H-pyrrol-3-ylmethyl)-1-benzofuran-6-yl]amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 10409877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).