5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide

C42H49FN8O4 — CID 169275137

About 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide

5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide (PubChem CID 169275137) has the molecular formula C42H49FN8O4 and a molecular weight of 748.90 g/mol. Its IUPAC name is 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide
• PubChem CID: 169275137
• Molecular Formula: C42H49FN8O4
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.39
• IUPAC Name: 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide
• SMILES: COc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3ccc(F)c(C(=O)NC4CN(C)C4)c3)c2n1
• InChI: InChI=1S/C42H49FN8O4/c1-25-12-37(52)51(31-4-6-34(43)32(16-31)40(54)45-29-23-48(2)24-29)39-33(25)22-44-41(47-39)46-35-7-5-30(17-36(35)55-3)49-8-10-50(11-9-49)38(53)21-42-18-26-13-27(19-42)15-28(14-26)20-42/h4-7,12,16-17,22,26-29H,8-11,13-15,18-21,23-24H2,1-3H3,(H,45,54)(H,44,46,47)
• InChIKey: PVBASGBUGKTSSU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.90
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide?

The IUPAC name of 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide (CID 169275137) is 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide.

What is the SMILES notation for 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide?

The canonical SMILES for 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide is COc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3ccc(F)c(C(=O)NC4CN(C)C4)c3)c2n1.

What is the InChIKey of 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide?

The InChIKey is PVBASGBUGKTSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN8O4/c1-25-12-37(52)51(31-4-6-34(43)32(16-31)40(54)45-29-23-48(2)24-29)39-33(25)22-44-41(47-39)46-35-7-5-30(17-36(35)55-3)49-8-10-50(11-9-49)38(53)21-42-18-26-13-27(19-42)15-28(14-26)20-42/h4-7,12,16-17,22,26-29H,8-11,13-15,18-21,23-24H2,1-3H3,(H,45,54)(H,44,46,47).

What are the key properties of 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide?

5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide has a molecular weight of 748.90 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-2-fluoro-N-(1-methylazetidin-3-yl)benzamide is sourced from PubChem (CID 169275137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).