(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

C21H18N6O2S — CID 176718970

IUPAC(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
SMILES[H]/N=c1\nc([2H])[nH]c2ccc(-c3cccc(-c4cnc([C@@]5(O)CCN(C)C5=O)s4)c3)nc12
InChIInChI=1S/C21H18N6O2S/c1-27-8-7-21(29,20(27)28)19-23-10-16(30-19)13-4-2-3-12(9-13)14-5-6-15-17(26-14)18(22)25-11-24-15/h2-6,9-11,29H,7-8H2,1H3,(H2,22,24,25)/t21-/m0/s1/i11D
InChIKeyQGVORGNEHLGUBB-LAHAZMRGSA-N
MW419.49 g/mol
LogP2.28
Rot. Bonds3

About (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

(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 (PubChem CID 176718970) has the molecular formula C21H18N6O2S and a molecular weight of 419.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176718970
Molecular FormulaC21H18N6O2S
Molecular Weight419.49 g/mol
Exact Mass419.13
IUPAC Name(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
SMILES[H]/N=c1\nc([2H])[nH]c2ccc(-c3cccc(-c4cnc([C@@]5(O)CCN(C)C5=O)s4)c3)nc12
InChIInChI=1S/C21H18N6O2S/c1-27-8-7-21(29,20(27)28)19-23-10-16(30-19)13-4-2-3-12(9-13)14-5-6-15-17(26-14)18(22)25-11-24-15/h2-6,9-11,29H,7-8H2,1H3,(H2,22,24,25)/t21-/m0/s1/i11D
InChIKeyQGVORGNEHLGUBB-LAHAZMRGSA-N
XLogP2.28
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=c1\nc([2H])[nH]c2ccc(-c3cccc(-c4cnc([C@@]5(O)CCN(C)C5=O)s4)c3)nc12.
What is the InChIKey of (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?
The InChIKey is QGVORGNEHLGUBB-LAHAZMRGSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-27-8-7-21(29,20(27)28)19-23-10-16(30-19)13-4-2-3-12(9-13)14-5-6-15-17(26-14)18(22)25-11-24-15/h2-6,9-11,29H,7-8H2,1H3,(H2,22,24,25)/t21-/m0/s1/i11D.
What are the key properties of (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?
(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 has a molecular weight of 419.49 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176718970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).