6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C28H23FN10O4 — CID 11556081

About 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 11556081) has the molecular formula C28H23FN10O4 and a molecular weight of 582.56 g/mol. Its IUPAC name is 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 11556081
• Molecular Formula: C28H23FN10O4
• Molecular Weight: 582.56 g/mol
• Exact Mass: 582.19
• IUPAC Name: 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6nn[nH]n6)ccc54)ncn3)ccc2F)c(=O)c1=O
• InChI: InChI=1S/C28H23FN10O4/c29-18-5-1-13(7-16(18)11-31-23-22(30)24(40)25(23)41)10-32-27(42)20-9-21(34-12-33-20)28(43)35-19-6-3-14-8-15(2-4-17(14)19)26-36-38-39-37-26/h1-2,4-5,7-9,12,19,31H,3,6,10-11,30H2,(H,32,42)(H,35,43)(H,36,37,38,39)/t19-/m0/s1
• InChIKey: XLCUKFAFDGSTPR-IBGZPJMESA-N
• XLogP: 0.93
• TPSA: 210.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 11556081) is 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6nn[nH]n6)ccc54)ncn3)ccc2F)c(=O)c1=O.

What is the InChIKey of 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is XLCUKFAFDGSTPR-IBGZPJMESA-N. The full InChI is InChI=1S/C28H23FN10O4/c29-18-5-1-13(7-16(18)11-31-23-22(30)24(40)25(23)41)10-32-27(42)20-9-21(34-12-33-20)28(43)35-19-6-3-14-8-15(2-4-17(14)19)26-36-38-39-37-26/h1-2,4-5,7-9,12,19,31H,3,6,10-11,30H2,(H,32,42)(H,35,43)(H,36,37,38,39)/t19-/m0/s1.

What are the key properties of 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 582.56 g/mol, XLogP of 0.93, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 11556081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).