[(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C25H29FN6O5 — CID 146347701

About [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347701) has the molecular formula C25H29FN6O5 and a molecular weight of 512.54 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146347701
• Molecular Formula: C25H29FN6O5
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.22
• IUPAC Name: [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cncn(Cc2cc3cc(F)ccc3[nH]2)c1=O
• InChI: InChI=1S/C25H29FN6O5/c1-30(2)22(33)8-6-5-7-21(37-25(36)31(3)4)23(34)29-20-13-27-15-32(24(20)35)14-18-12-16-11-17(26)9-10-19(16)28-18/h6,8-13,15,21,28H,5,7,14H2,1-4H3,(H,29,34)/b8-6+/t21-/m0/s1
• InChIKey: IRUCUGVBDQOITO-PVHVJQTOSA-N
• XLogP: 2.34
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347701) is [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cncn(Cc2cc3cc(F)ccc3[nH]2)c1=O.

What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is IRUCUGVBDQOITO-PVHVJQTOSA-N. The full InChI is InChI=1S/C25H29FN6O5/c1-30(2)22(33)8-6-5-7-21(37-25(36)31(3)4)23(34)29-20-13-27-15-32(24(20)35)14-18-12-16-11-17(26)9-10-19(16)28-18/h6,8-13,15,21,28H,5,7,14H2,1-4H3,(H,29,34)/b8-6+/t21-/m0/s1.

What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 512.54 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-(dimethylamino)-1-[[1-[(5-fluoro-1H-indol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).