[(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

C26H18F3N5O5 — CID 155729056

About [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 155729056) has the molecular formula C26H18F3N5O5 and a molecular weight of 537.45 g/mol. Its IUPAC name is [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155729056
• Molecular Formula: C26H18F3N5O5
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.13
• IUPAC Name: [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: CN1CC(OC(=O)C(F)(F)F)[C@](O)(C#Cc2cccc(-c3cc(-c4ccco4)c4ncnc(N)c4n3)c2)C1=O
• InChI: InChI=1S/C26H18F3N5O5/c1-34-12-19(39-24(36)26(27,28)29)25(37,23(34)35)8-7-14-4-2-5-15(10-14)17-11-16(18-6-3-9-38-18)20-21(33-17)22(30)32-13-31-20/h2-6,9-11,13,19,37H,12H2,1H3,(H2,30,31,32)/t19?,25-/m1/s1
• InChIKey: SFUROSNQPJQKRY-OPEAARRCSA-N
• XLogP: 2.56
• TPSA: 144.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 155729056) is [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is CN1CC(OC(=O)C(F)(F)F)[C@](O)(C#Cc2cccc(-c3cc(-c4ccco4)c4ncnc(N)c4n3)c2)C1=O.

What is the InChIKey of [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is SFUROSNQPJQKRY-OPEAARRCSA-N. The full InChI is InChI=1S/C26H18F3N5O5/c1-34-12-19(39-24(36)26(27,28)29)25(37,23(34)35)8-7-14-4-2-5-15(10-14)17-11-16(18-6-3-9-38-18)20-21(33-17)22(30)32-13-31-20/h2-6,9-11,13,19,37H,12H2,1H3,(H2,30,31,32)/t19?,25-/m1/s1.

What are the key properties of [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?

[(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 537.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[2-[3-[4-amino-8-(furan-2-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-4-hydroxy-1-methyl-5-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155729056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).