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

C25H20N6O2 — CID 122316364

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

N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 122316364) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 122316364
• Molecular Formula: C25H20N6O2
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.16
• IUPAC Name: N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4cc5ccccc5o4)cc3)ncn2)c1
• InChI: InChI=1S/C25H20N6O2/c1-16-10-11-26-22(12-16)31-24-14-23(27-15-28-24)29-18-6-8-19(9-7-18)30-25(32)21-13-17-4-2-3-5-20(17)33-21/h2-15H,1H3,(H,30,32)(H2,26,27,28,29,31)
• InChIKey: GHFPAOYXOJSKIW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 104.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide (CID 122316364) is N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4cc5ccccc5o4)cc3)ncn2)c1.

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

The InChIKey is GHFPAOYXOJSKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-16-10-11-26-22(12-16)31-24-14-23(27-15-28-24)29-18-6-8-19(9-7-18)30-25(32)21-13-17-4-2-3-5-20(17)33-21/h2-15H,1H3,(H,30,32)(H2,26,27,28,29,31).

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

N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 122316364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).