(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;2,2,2-trifluoroacetic acid

C25H23F3N6O4 — CID 155340870

IUPAC(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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]c1nc(N)c2nc(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)cc(C3CCN3)c2n1
InChIInChI=1S/C23H22N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-4,11-13,17,25,31H,6,8-10H2,1H3,(H2,24,26,27);(H,6,7)/t17?,23-;/m0./s1/i13D;
InChIKeyXJCKBLVXRRTLAD-PNPLBEEASA-N
MW529.50 g/mol
LogP1.89
Rot. Bonds2

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;2,2,2-trifluoroacetic acid

(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;2,2,2-trifluoroacetic acid (PubChem CID 155340870) has the molecular formula C25H23F3N6O4 and a molecular weight of 529.50 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID155340870
Molecular FormulaC25H23F3N6O4
Molecular Weight529.50 g/mol
Exact Mass529.18
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;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]c1nc(N)c2nc(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)cc(C3CCN3)c2n1
InChIInChI=1S/C23H22N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-4,11-13,17,25,31H,6,8-10H2,1H3,(H2,24,26,27);(H,6,7)/t17?,23-;/m0./s1/i13D;
InChIKeyXJCKBLVXRRTLAD-PNPLBEEASA-N
XLogP1.89
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 155340870) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[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;2,2,2-trifluoroacetic acid?
The InChIKey is XJCKBLVXRRTLAD-PNPLBEEASA-N. The full InChI is InChI=1S/C23H22N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h2-4,11-13,17,25,31H,6,8-10H2,1H3,(H2,24,26,27);(H,6,7)/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;2,2,2-trifluoroacetic acid?
(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;2,2,2-trifluoroacetic acid has a molecular weight of 529.50 g/mol, XLogP of 1.89, 2 rotatable bonds, 4 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155340870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).