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

C32H29FN8O3 — CID 57335762

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

4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57335762) has the molecular formula C32H29FN8O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 57335762
• Molecular Formula: C32H29FN8O3
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.23
• IUPAC Name: 4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5)cc4n3)c(F)c2)cc1
• InChI: InChI=1S/C32H29FN8O3/c1-40(2)31(42)20-5-7-23(8-6-20)36-32(43)37-24-9-10-25(26(33)17-24)29-38-27-16-22(21-4-3-11-34-18-21)19-35-28(27)30(39-29)41-12-14-44-15-13-41/h3-11,16-19H,12-15H2,1-2H3,(H2,36,37,43)
• InChIKey: VMYRROQWPWLDGM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57335762) is 4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.

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

The canonical SMILES for 4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5)cc4n3)c(F)c2)cc1.

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

The InChIKey is VMYRROQWPWLDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3/c1-40(2)31(42)20-5-7-23(8-6-20)36-32(43)37-24-9-10-25(26(33)17-24)29-38-27-16-22(21-4-3-11-34-18-21)19-35-28(27)30(39-29)41-12-14-44-15-13-41/h3-11,16-19H,12-15H2,1-2H3,(H2,36,37,43).

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

4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 592.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57335762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).