(3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C23H20F2N6O2 — CID 155340877

About (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155340877) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 155340877
• Molecular Formula: C23H20F2N6O2
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.16
• IUPAC Name: (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CN1CC[C@@](O)(C#Cc2cccc(-c3cc(N4CC(F)(F)C4)c4ncnc(N)c4n3)c2)C1=O
• InChI: InChI=1S/C23H20F2N6O2/c1-30-8-7-22(33,21(30)32)6-5-14-3-2-4-15(9-14)16-10-17(31-11-23(24,25)12-31)18-19(29-16)20(26)28-13-27-18/h2-4,9-10,13,33H,7-8,11-12H2,1H3,(H2,26,27,28)/t22-/m0/s1
• InChIKey: GFGKMXWMYUHCFE-QFIPXVFZSA-N
• XLogP: 1.67
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155340877) is (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(C#Cc2cccc(-c3cc(N4CC(F)(F)C4)c4ncnc(N)c4n3)c2)C1=O.

What is the InChIKey of (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is GFGKMXWMYUHCFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-30-8-7-22(33,21(30)32)6-5-14-3-2-4-15(9-14)16-10-17(31-11-23(24,25)12-31)18-19(29-16)20(26)28-13-27-18/h2-4,9-10,13,33H,7-8,11-12H2,1H3,(H2,26,27,28)/t22-/m0/s1.

What are the key properties of (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

(3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 450.45 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[3-[4-amino-8-(3,3-difluoroazetidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155340877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).