7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide

C30H25FN8O5 — CID 143343766

About 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide

7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143343766) has the molecular formula C30H25FN8O5 and a molecular weight of 596.58 g/mol. Its IUPAC name is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 143343766
• Molecular Formula: C30H25FN8O5
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.19
• IUPAC Name: 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide
• SMILES: NC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)nc2nccn12
• InChI: InChI=1S/C30H25FN8O5/c31-19-5-1-14(9-17(19)13-35-24-23(32)25(40)26(24)41)12-36-28(43)21-11-22(39-8-7-34-30(39)38-21)29(44)37-20-6-3-15-10-16(27(33)42)2-4-18(15)20/h1-2,4-5,7-11,20,35H,3,6,12-13,32H2,(H2,33,42)(H,36,43)(H,37,44)/t20-/m0/s1
• InChIKey: ZTJWAMAUAWJZSV-FQEVSTJZSA-N
• XLogP: 1.10
• TPSA: 203.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide (CID 143343766) is 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide is NC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(CNc3c(N)c(=O)c3=O)c2)nc2nccn12.

What is the InChIKey of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is ZTJWAMAUAWJZSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H25FN8O5/c31-19-5-1-14(9-17(19)13-35-24-23(32)25(40)26(24)41)12-36-28(43)21-11-22(39-8-7-34-30(39)38-21)29(44)37-20-6-3-15-10-16(27(33)42)2-4-18(15)20/h1-2,4-5,7-11,20,35H,3,6,12-13,32H2,(H2,33,42)(H,36,43)(H,37,44)/t20-/m0/s1.

What are the key properties of 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide?

7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 596.58 g/mol, XLogP of 1.10, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-5-N-[(1S)-5-carbamoyl-2,3-dihydro-1H-inden-1-yl]imidazo[1,2-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143343766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).