4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C34H32FN7O5S — CID 67515550

About 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 67515550) has the molecular formula C34H32FN7O5S and a molecular weight of 669.74 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 67515550
• Molecular Formula: C34H32FN7O5S
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.22
• IUPAC Name: 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cc2F)cc1
• InChI: InChI=1S/C34H32FN7O5S/c1-41(2)33(43)21-7-10-25(11-8-21)37-34(44)39-28-12-9-23(18-27(28)35)31-38-29-19-24(22-5-4-6-26(17-22)48(3,45)46)20-36-30(29)32(40-31)42-13-15-47-16-14-42/h4-12,17-20H,13-16H2,1-3H3,(H2,37,39,44)
• InChIKey: PGLCKCWEBIFOLL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 67515550) is 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cc2F)cc1.

What is the InChIKey of 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is PGLCKCWEBIFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O5S/c1-41(2)33(43)21-7-10-25(11-8-21)37-34(44)39-28-12-9-23(18-27(28)35)31-38-29-19-24(22-5-4-6-26(17-22)48(3,45)46)20-36-30(29)32(40-31)42-13-15-47-16-14-42/h4-12,17-20H,13-16H2,1-3H3,(H2,37,39,44).

What are the key properties of 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 669.74 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-fluoro-4-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 67515550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).