3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C21H18N6O3 — CID 177263043

IUPAC3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[2H]c1nc(N)c2nc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)no4)c3)ccc2n1
InChIInChI=1S/C21H18N6O3/c1-27-8-7-21(29,20(27)28)17-10-16(30-26-17)13-4-2-3-12(9-13)14-5-6-15-18(25-14)19(22)24-11-23-15/h2-6,9-11,29H,7-8H2,1H3,(H2,22,23,24)/i11D
InChIKeyVTEURPGJRUTLME-WORMITQPSA-N
MW403.42 g/mol
LogP1.98
Rot. Bonds3

About 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 177263043) has the molecular formula C21H18N6O3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID177263043
Molecular FormulaC21H18N6O3
Molecular Weight403.42 g/mol
Exact Mass403.15
IUPAC Name3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[2H]c1nc(N)c2nc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)no4)c3)ccc2n1
InChIInChI=1S/C21H18N6O3/c1-27-8-7-21(29,20(27)28)17-10-16(30-26-17)13-4-2-3-12(9-13)14-5-6-15-18(25-14)19(22)24-11-23-15/h2-6,9-11,29H,7-8H2,1H3,(H2,22,23,24)/i11D
InChIKeyVTEURPGJRUTLME-WORMITQPSA-N
XLogP1.98
TPSA131.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035
(3S)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;sulfane
CID 159853137
(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
CID 171990582
3-[3-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]benzamide
CID 175964567
3-[5-[3-[(7-chloro-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)amino]phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170350572
3-[3-[3-(2-aminoquinazolin-8-yl)phenyl]-1,2-oxazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170350733
(3R)-3-[5-[3-(2-deuterio-4-imino-1H-pyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,3-thiazol-2-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 176718970
(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one
CID 155341199
(3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573550
(3R)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573518
3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175219535
(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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 177263043) is 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one is [2H]c1nc(N)c2nc(-c3cccc(-c4cc(C5(O)CCN(C)C5=O)no4)c3)ccc2n1.
What is the InChIKey of 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is VTEURPGJRUTLME-WORMITQPSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-27-8-7-21(29,20(27)28)17-10-16(30-26-17)13-4-2-3-12(9-13)14-5-6-15-18(25-14)19(22)24-11-23-15/h2-6,9-11,29H,7-8H2,1H3,(H2,22,23,24)/i11D.
What are the key properties of 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 403.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 177263043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).