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

C22H21N5O3 — CID 155341309

IUPAC3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCOCc1nc(N)c2nc(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)ccc2n1
InChIInChI=1S/C22H21N5O3/c1-27-11-10-22(29,21(27)28)9-8-14-4-3-5-15(12-14)16-6-7-17-19(25-16)20(23)26-18(24-17)13-30-2/h3-7,12,29H,10-11,13H2,1-2H3,(H2,23,24,26)
InChIKeyIXMNVJNAELGFHO-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.37
Rot. Bonds3

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

3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155341309) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID155341309
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCOCc1nc(N)c2nc(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)ccc2n1
InChIInChI=1S/C22H21N5O3/c1-27-11-10-22(29,21(27)28)9-8-14-4-3-5-15(12-14)16-6-7-17-19(25-16)20(23)26-18(24-17)13-30-2/h3-7,12,29H,10-11,13H2,1-2H3,(H2,23,24,26)
InChIKeyIXMNVJNAELGFHO-UHFFFAOYSA-N
XLogP1.37
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155341309) is 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is COCc1nc(N)c2nc(-c3cccc(C#CC4(O)CCN(C)C4=O)c3)ccc2n1.
What is the InChIKey of 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is IXMNVJNAELGFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-11-10-22(29,21(27)28)9-8-14-4-3-5-15(12-14)16-6-7-17-19(25-16)20(23)26-18(24-17)13-30-2/h3-7,12,29H,10-11,13H2,1-2H3,(H2,23,24,26).
What are the key properties of 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 403.44 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155341309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).