4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid

C29H24FN7O7 — CID 90692938

About 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 90692938) has the molecular formula C29H24FN7O7 and a molecular weight of 601.55 g/mol. Its IUPAC name is 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
• PubChem CID: 90692938
• Molecular Formula: C29H24FN7O7
• Molecular Weight: 601.55 g/mol
• Exact Mass: 601.17
• IUPAC Name: 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)nc3ncc(O)n23)ccc1C(=O)O
• InChI: InChI=1S/C29H24FN7O7/c1-13-6-14(2-4-17(13)28(43)44)9-34-27(42)20-8-19(36-29-35-12-21(38)37(20)29)26(41)33-10-15-3-5-18(30)16(7-15)11-32-23-22(31)24(39)25(23)40/h2-8,12,32,38H,9-11,31H2,1H3,(H,33,41)(H,34,42)(H,43,44)
• InChIKey: PKRNOANWCFGJHL-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 218.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	6
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 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?

The IUPAC name of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 90692938) is 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)nc3ncc(O)n23)ccc1C(=O)O.

What is the InChIKey of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?

The InChIKey is PKRNOANWCFGJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O7/c1-13-6-14(2-4-17(13)28(43)44)9-34-27(42)20-8-19(36-29-35-12-21(38)37(20)29)26(41)33-10-15-3-5-18(30)16(7-15)11-32-23-22(31)24(39)25(23)40/h2-8,12,32,38H,9-11,31H2,1H3,(H,33,41)(H,34,42)(H,43,44).

What are the key properties of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?

4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 601.55 g/mol, XLogP of 1.23, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90692938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).