3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C20H17N5O2 — CID 166766035

IUPAC3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C20H17N5O2/c1-25-10-9-20(27,19(25)26)8-7-13-3-2-4-14(11-13)15-5-6-16-17(24-15)18(21)23-12-22-16/h2-6,11-12,27H,9-10H2,1H3,(H2,21,22,23)
InChIKeySYDSHTZOHFOVFO-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.22
Rot. Bonds1

About 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 166766035) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID166766035
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C20H17N5O2/c1-25-10-9-20(27,19(25)26)8-7-13-3-2-4-14(11-13)15-5-6-16-17(24-15)18(21)23-12-22-16/h2-6,11-12,27H,9-10H2,1H3,(H2,21,22,23)
InChIKeySYDSHTZOHFOVFO-UHFFFAOYSA-N
XLogP1.22
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 166766035) is 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O.
What is the InChIKey of 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is SYDSHTZOHFOVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-25-10-9-20(27,19(25)26)8-7-13-3-2-4-14(11-13)15-5-6-16-17(24-15)18(21)23-12-22-16/h2-6,11-12,27H,9-10H2,1H3,(H2,21,22,23).
What are the key properties of 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 359.39 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 166766035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).