N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide

C26H30F2N6O3 — CID 171652739

About N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide

N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide (PubChem CID 171652739) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide
• PubChem CID: 171652739
• Molecular Formula: C26H30F2N6O3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide
• SMILES: COc1ccc(CNc2nc3c(F)cc(F)cc3c3nc(CCC[C@H](C)N(C)C(C)=O)nn23)c(OC)c1
• InChI: InChI=1S/C26H30F2N6O3/c1-15(33(3)16(2)35)7-6-8-23-30-25-20-11-18(27)12-21(28)24(20)31-26(34(25)32-23)29-14-17-9-10-19(36-4)13-22(17)37-5/h9-13,15H,6-8,14H2,1-5H3,(H,29,31)/t15-/m0/s1
• InChIKey: NZKJPOSYYPAPHO-HNNXBMFYSA-N
• XLogP: 4.37
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide?

The IUPAC name of N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide (CID 171652739) is N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide.

What is the SMILES notation for N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide?

The canonical SMILES for N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide is COc1ccc(CNc2nc3c(F)cc(F)cc3c3nc(CCC[C@H](C)N(C)C(C)=O)nn23)c(OC)c1.

What is the InChIKey of N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide?

The InChIKey is NZKJPOSYYPAPHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-15(33(3)16(2)35)7-6-8-23-30-25-20-11-18(27)12-21(28)24(20)31-26(34(25)32-23)29-14-17-9-10-19(36-4)13-22(17)37-5/h9-13,15H,6-8,14H2,1-5H3,(H,29,31)/t15-/m0/s1.

What are the key properties of N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide?

N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide has a molecular weight of 512.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide is sourced from PubChem (CID 171652739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).