3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one

C22H21N5O — CID 155364050

IUPAC3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
SMILESCc1nc(N)c2nc(-c3cccc(C#CC4CCCN(C)C4=O)c3)ccc2n1
InChIInChI=1S/C22H21N5O/c1-14-24-19-11-10-18(26-20(19)21(23)25-14)17-6-3-5-15(13-17)8-9-16-7-4-12-27(2)22(16)28/h3,5-6,10-11,13,16H,4,7,12H2,1-2H3,(H2,23,24,25)
InChIKeyAWWNKZZOGUUHNX-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.80
Rot. Bonds1

About 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one

3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one (PubChem CID 155364050) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
PubChem CID155364050
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
SMILESCc1nc(N)c2nc(-c3cccc(C#CC4CCCN(C)C4=O)c3)ccc2n1
InChIInChI=1S/C22H21N5O/c1-14-24-19-11-10-18(26-20(19)21(23)25-14)17-6-3-5-15(13-17)8-9-16-7-4-12-27(2)22(16)28/h3,5-6,10-11,13,16H,4,7,12H2,1-2H3,(H2,23,24,25)
InChIKeyAWWNKZZOGUUHNX-UHFFFAOYSA-N
XLogP2.80
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one?
The IUPAC name of 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one (CID 155364050) is 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one.
What is the SMILES notation for 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one?
The canonical SMILES for 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one is Cc1nc(N)c2nc(-c3cccc(C#CC4CCCN(C)C4=O)c3)ccc2n1.
What is the InChIKey of 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one?
The InChIKey is AWWNKZZOGUUHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-14-24-19-11-10-18(26-20(19)21(23)25-14)17-6-3-5-15(13-17)8-9-16-7-4-12-27(2)22(16)28/h3,5-6,10-11,13,16H,4,7,12H2,1-2H3,(H2,23,24,25).
What are the key properties of 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one?
3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one has a molecular weight of 371.44 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 155364050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).