4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C32H30FN9O4 — CID 57335631

About 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57335631) has the molecular formula C32H30FN9O4 and a molecular weight of 623.65 g/mol. Its IUPAC name is 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 57335631
• Molecular Formula: C32H30FN9O4
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.24
• IUPAC Name: 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: COc1ncc(-c2cnc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5)cc4F)nc3c2)cn1
• InChI: InChI=1S/C32H30FN9O4/c1-41(2)30(43)19-4-6-22(7-5-19)37-31(44)38-23-8-9-24(25(33)15-23)28-39-26-14-20(21-17-35-32(45-3)36-18-21)16-34-27(26)29(40-28)42-10-12-46-13-11-42/h4-9,14-18H,10-13H2,1-3H3,(H2,37,38,44)
• InChIKey: CXDTXQZJMNPTBJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 147.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57335631) is 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is COc1ncc(-c2cnc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5)cc4F)nc3c2)cn1.

What is the InChIKey of 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is CXDTXQZJMNPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN9O4/c1-41(2)30(43)19-4-6-22(7-5-19)37-31(44)38-23-8-9-24(25(33)15-23)28-39-26-14-20(21-17-35-32(45-3)36-18-21)16-34-27(26)29(40-28)42-10-12-46-13-11-42/h4-9,14-18H,10-13H2,1-3H3,(H2,37,38,44).

What are the key properties of 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 623.65 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57335631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).