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

C23H22N6O2 — CID 155340434

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

(3R)-3-[2-[3-[4-amino-8-(azetidin-2-yl)-2-deuteriopyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155340434) has the molecular formula C23H22N6O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is (3R)-3-[2-[3-[4-amino-8-(azetidin-2-yl)-2-deuteriopyrido[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-(azetidin-2-yl)-2-deuteriopyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 155340434
• Molecular Formula: C23H22N6O2
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.19
• IUPAC Name: (3R)-3-[2-[3-[4-amino-8-(azetidin-2-yl)-2-deuteriopyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: [2H]c1nc(N)c2nc(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)cc(C3CCN3)c2n1
• InChI: InChI=1S/C23H22N6O2/c1-29-10-8-23(31,22(29)30)7-5-14-3-2-4-15(11-14)18-12-16(17-6-9-25-17)19-20(28-18)21(24)27-13-26-19/h2-4,11-13,17,25,31H,6,8-10H2,1H3,(H2,24,26,27)/t17?,23-/m0/s1/i13D
• InChIKey: PBUJBBMYEDDCPP-DAUBBJIMSA-N
• XLogP: 1.25
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
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-(azetidin-2-yl)-2-deuteriopyrido[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-(azetidin-2-yl)-2-deuteriopyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155340434) is (3R)-3-[2-[3-[4-amino-8-(azetidin-2-yl)-2-deuteriopyrido[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-(azetidin-2-yl)-2-deuteriopyrido[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-(azetidin-2-yl)-2-deuteriopyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is [2H]c1nc(N)c2nc(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)cc(C3CCN3)c2n1.

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

The InChIKey is PBUJBBMYEDDCPP-DAUBBJIMSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-29-10-8-23(31,22(29)30)7-5-14-3-2-4-15(11-14)18-12-16(17-6-9-25-17)19-20(28-18)21(24)27-13-26-19/h2-4,11-13,17,25,31H,6,8-10H2,1H3,(H2,24,26,27)/t17?,23-/m0/s1/i13D.

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

(3R)-3-[2-[3-[4-amino-8-(azetidin-2-yl)-2-deuteriopyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 415.48 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[3-[4-amino-8-(azetidin-2-yl)-2-deuteriopyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155340434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).