N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide

C33H32N8O5S — CID 67514417

About N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide

N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide (PubChem CID 67514417) has the molecular formula C33H32N8O5S and a molecular weight of 652.74 g/mol. Its IUPAC name is N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
• PubChem CID: 67514417
• Molecular Formula: C33H32N8O5S
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.22
• IUPAC Name: N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
• SMILES: CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cn2)cc1
• InChI: InChI=1S/C33H32N8O5S/c1-40(2)32(42)21-7-10-25(11-8-21)36-33(43)38-28-12-9-23(19-34-28)30-37-27-18-24(22-5-4-6-26(17-22)47(3,44)45)20-35-29(27)31(39-30)41-13-15-46-16-14-41/h4-12,17-20H,13-16H2,1-3H3,(H2,34,36,38,43)
• InChIKey: LPBYYXSWBISVHI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 159.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?

The IUPAC name of N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide (CID 67514417) is N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?

The canonical SMILES for N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cn2)cc1.

What is the InChIKey of N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?

The InChIKey is LPBYYXSWBISVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O5S/c1-40(2)32(42)21-7-10-25(11-8-21)36-33(43)38-28-12-9-23(19-34-28)30-37-27-18-24(22-5-4-6-26(17-22)47(3,44)45)20-35-29(27)31(39-30)41-13-15-46-16-14-41/h4-12,17-20H,13-16H2,1-3H3,(H2,34,36,38,43).

What are the key properties of N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?

N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide has a molecular weight of 652.74 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-pyridinyl]carbamoylamino]benzamide is sourced from PubChem (CID 67514417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).