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

C22H21N5O — CID 166765988

IUPAC(3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
SMILESCc1nc(N)c2nc(-c3cccc(C#C[C@H]4CCCN(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)/t16-/m1/s1
InChIKeyAWWNKZZOGUUHNX-MRXNPFEDSA-N
MW371.44 g/mol
LogP2.80
Rot. Bonds1

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

(3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one (PubChem CID 166765988) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is (3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
PubChem CID166765988
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name(3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
SMILESCc1nc(N)c2nc(-c3cccc(C#C[C@H]4CCCN(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)/t16-/m1/s1
InChIKeyAWWNKZZOGUUHNX-MRXNPFEDSA-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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Related Compounds

3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one
CID 155364050
(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
2-methyl-6-[3-[(3S)-3-pyridin-2-ylbut-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 155363993
(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
CID 171990582
4-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methyl-2H-pyrrol-5-one
CID 155364532
3-[2-[3-(4-amino-2-ethylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 175219535
2-methyl-6-[3-[(3S)-3-(1,3-thiazol-2-yl)but-1-ynyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 155363999
3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341309
CID 170575119
CID 170575119
3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035
(2S)-4-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-2-(4-methyl-1,3-thiazol-5-yl)but-3-yn-2-ol
CID 155340995
(3R)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-(difluoromethyl)-1-methylpyrrolidin-2-one
CID 155341199

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one?
The IUPAC name of (3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one (CID 166765988) is (3R)-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 (3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one?
The canonical SMILES for (3R)-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#C[C@H]4CCCN(C)C4=O)c3)ccc2n1.
What is the InChIKey of (3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one?
The InChIKey is AWWNKZZOGUUHNX-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of (3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one?
(3R)-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 (3R)-3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 166765988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).