4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C31H30FN9O3 — CID 57334125

About 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57334125) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 57334125
• Molecular Formula: C31H30FN9O3
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.25
• IUPAC Name: 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-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(-c5cnn(C)c5)cc4n3)cc2F)cc1
• InChI: InChI=1S/C31H30FN9O3/c1-39(2)30(42)19-4-7-23(8-5-19)35-31(43)37-25-9-6-20(14-24(25)32)28-36-26-15-21(22-17-34-40(3)18-22)16-33-27(26)29(38-28)41-10-12-44-13-11-41/h4-9,14-18H,10-13H2,1-3H3,(H2,35,37,43)
• InChIKey: IINQSCAVCFLYAH-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57334125) is 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-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(-c5cnn(C)c5)cc4n3)cc2F)cc1.

What is the InChIKey of 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is IINQSCAVCFLYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-39(2)30(42)19-4-7-23(8-5-19)35-31(43)37-25-9-6-20(14-24(25)32)28-36-26-15-21(22-17-34-40(3)18-22)16-33-27(26)29(38-28)41-10-12-44-13-11-41/h4-9,14-18H,10-13H2,1-3H3,(H2,35,37,43).

What are the key properties of 4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

4-[[2-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 595.64 g/mol, XLogP of 4.41, 6 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-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57334125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).