3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

C38H40N6O4 — CID 160698229

About 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 160698229) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• PubChem CID: 160698229
• Molecular Formula: C38H40N6O4
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.31
• IUPAC Name: 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• SMILES: Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Cc3ccc(-c4cc(-c5cnn(C6CCOCC6)c5)cnc4N)nc3)c2=O)cc1
• InChI: InChI=1S/C38H40N6O4/c1-25-2-5-28(6-3-25)33-23-43(21-26-8-12-47-13-9-26)24-34(37(33)46)36(45)16-27-4-7-35(40-18-27)32-17-29(19-41-38(32)39)30-20-42-44(22-30)31-10-14-48-15-11-31/h2-7,17-20,22-24,26,31H,8-16,21H2,1H3,(H2,39,41)
• InChIKey: RQGQSQYRIVKTFM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The IUPAC name of 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 160698229) is 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

What is the SMILES notation for 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The canonical SMILES for 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is Cc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Cc3ccc(-c4cc(-c5cnn(C6CCOCC6)c5)cnc4N)nc3)c2=O)cc1.

What is the InChIKey of 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The InChIKey is RQGQSQYRIVKTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4/c1-25-2-5-28(6-3-25)33-23-43(21-26-8-12-47-13-9-26)24-34(37(33)46)36(45)16-27-4-7-35(40-18-27)32-17-29(19-41-38(32)39)30-20-42-44(22-30)31-10-14-48-15-11-31/h2-7,17-20,22-24,26,31H,8-16,21H2,1H3,(H2,39,41).

What are the key properties of 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 644.78 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[2-amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-3-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 160698229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).