7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide

C26H22N6O3 — CID 122316335

About 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide

7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 122316335) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 122316335
• Molecular Formula: C26H22N6O3
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.18
• IUPAC Name: 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
• SMILES: COc1cccc2cc(C(=O)Nc3ccc(Nc4cc(Nc5cc(C)ccn5)ncn4)cc3)oc12
• InChI: InChI=1S/C26H22N6O3/c1-16-10-11-27-22(12-16)32-24-14-23(28-15-29-24)30-18-6-8-19(9-7-18)31-26(33)21-13-17-4-3-5-20(34-2)25(17)35-21/h3-15H,1-2H3,(H,31,33)(H2,27,28,29,30,32)
• InChIKey: AGMQZIHDTXACFY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 114.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide (CID 122316335) is 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)Nc3ccc(Nc4cc(Nc5cc(C)ccn5)ncn4)cc3)oc12.

What is the InChIKey of 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide?

The InChIKey is AGMQZIHDTXACFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-16-10-11-27-22(12-16)32-24-14-23(28-15-29-24)30-18-6-8-19(9-7-18)31-26(33)21-13-17-4-3-5-20(34-2)25(17)35-21/h3-15H,1-2H3,(H,31,33)(H2,27,28,29,30,32).

What are the key properties of 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide?

7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 122316335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).