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

C24H21F3N6O3 — CID 155341226

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

[(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 155341226) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is [(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155341226
• Molecular Formula: C24H21F3N6O3
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.16
• IUPAC Name: [(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: CN1CC[C@](C#Cc2cccc(-c3nc(N(C)C)c4ccnc(N)c4n3)c2)(OC(=O)C(F)(F)F)C1=O
• InChI: InChI=1S/C24H21F3N6O3/c1-32(2)20-16-8-11-29-18(28)17(16)30-19(31-20)15-6-4-5-14(13-15)7-9-23(10-12-33(3)21(23)34)36-22(35)24(25,26)27/h4-6,8,11,13H,10,12H2,1-3H3,(H2,28,29)/t23-/m0/s1
• InChIKey: YKKAMOKDUIDOAA-QHCPKHFHSA-N
• XLogP: 2.40
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 155341226) is [(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is CN1CC[C@](C#Cc2cccc(-c3nc(N(C)C)c4ccnc(N)c4n3)c2)(OC(=O)C(F)(F)F)C1=O.

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

The InChIKey is YKKAMOKDUIDOAA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-32(2)20-16-8-11-29-18(28)17(16)30-19(31-20)15-6-4-5-14(13-15)7-9-23(10-12-33(3)21(23)34)36-22(35)24(25,26)27/h4-6,8,11,13H,10,12H2,1-3H3,(H2,28,29)/t23-/m0/s1.

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

[(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 498.47 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[2-[3-[8-amino-4-(dimethylamino)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155341226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).