6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide

C31H27F2N8O3+ — CID 173086310

About 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide

6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide (PubChem CID 173086310) has the molecular formula C31H27F2N8O3+ and a molecular weight of 597.61 g/mol. Its IUPAC name is 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide
• PubChem CID: 173086310
• Molecular Formula: C31H27F2N8O3+
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.22
• IUPAC Name: 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide
• SMILES: O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccccn4)c3)c2=O)CC1)C1=C[NH+]2CN(F)C=CC2=N1
• InChI: InChI=1S/C31H26F2N8O3/c32-20-15-24-28(35-16-20)40(23-5-3-4-19(14-23)25-6-1-2-12-34-25)31(44)41(30(24)43)22-9-7-21(8-10-22)36-29(42)26-17-38-18-39(33)13-11-27(38)37-26/h1-6,11-17,21-22H,7-10,18H2,(H,36,42)/p+1
• InChIKey: URRLVYUBZUVQGP-UHFFFAOYSA-O
• XLogP: 2.16
• TPSA: 118.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide?

The IUPAC name of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide (CID 173086310) is 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide.

What is the SMILES notation for 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide?

The canonical SMILES for 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide is O=C(NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(-c4ccccn4)c3)c2=O)CC1)C1=C[NH+]2CN(F)C=CC2=N1.

What is the InChIKey of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide?

The InChIKey is URRLVYUBZUVQGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H26F2N8O3/c32-20-15-24-28(35-16-20)40(23-5-3-4-19(14-23)25-6-1-2-12-34-25)31(44)41(30(24)43)22-9-7-21(8-10-22)36-29(42)26-17-38-18-39(33)13-11-27(38)37-26/h1-6,11-17,21-22H,7-10,18H2,(H,36,42)/p+1.

What are the key properties of 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide?

6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide has a molecular weight of 597.61 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-(3-pyridin-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-4,5-dihydroimidazo[1,2-c]pyrimidin-4-ium-2-carboxamide is sourced from PubChem (CID 173086310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).