phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate

C27H21N5O4 — CID 155340779

About phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate

phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate (PubChem CID 155340779) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate
• PubChem CID: 155340779
• Molecular Formula: C27H21N5O4
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.16
• IUPAC Name: phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate
• SMILES: CN1CC[C@@](O)(C#Cc2cccc(-c3ncc4c(C(=O)Oc5ccccc5)cnc(N)c4n3)c2)C1=O
• InChI: InChI=1S/C27H21N5O4/c1-32-13-12-27(35,26(32)34)11-10-17-6-5-7-18(14-17)24-30-15-20-21(16-29-23(28)22(20)31-24)25(33)36-19-8-3-2-4-9-19/h2-9,14-16,35H,12-13H2,1H3,(H2,28,29)/t27-/m0/s1
• InChIKey: QQIBNMZJTBXGCQ-MHZLTWQESA-N
• XLogP: 2.44
• TPSA: 131.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate (CID 155340779) is phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate.

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

The canonical SMILES for phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate is CN1CC[C@@](O)(C#Cc2cccc(-c3ncc4c(C(=O)Oc5ccccc5)cnc(N)c4n3)c2)C1=O.

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

The InChIKey is QQIBNMZJTBXGCQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H21N5O4/c1-32-13-12-27(35,26(32)34)11-10-17-6-5-7-18(14-17)24-30-15-20-21(16-29-23(28)22(20)31-24)25(33)36-19-8-3-2-4-9-19/h2-9,14-16,35H,12-13H2,1H3,(H2,28,29)/t27-/m0/s1.

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

phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 8-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrido[3,4-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 155340779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).