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

C21H19N5O2 — CID 171990582

IUPAC(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
SMILESCN1CCC[C@](O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C21H19N5O2/c1-26-11-3-9-21(28,20(26)27)10-8-14-4-2-5-15(12-14)16-6-7-17-18(25-16)19(22)24-13-23-17/h2,4-7,12-13,28H,3,9,11H2,1H3,(H2,22,23,24)/t21-/m0/s1
InChIKeyOYCLKJFNFRJGOD-NRFANRHFSA-N
MW373.42 g/mol
LogP1.61
Rot. Bonds1

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

(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one (PubChem CID 171990582) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
PubChem CID171990582
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
SMILESCN1CCC[C@](O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C21H19N5O2/c1-26-11-3-9-21(28,20(26)27)10-8-14-4-2-5-15(12-14)16-6-7-17-18(25-16)19(22)24-13-23-17/h2,4-7,12-13,28H,3,9,11H2,1H3,(H2,22,23,24)/t21-/m0/s1
InChIKeyOYCLKJFNFRJGOD-NRFANRHFSA-N
XLogP1.61
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.61
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 (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one?
The IUPAC name of (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one (CID 171990582) is (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one.
What is the SMILES notation for (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one?
The canonical SMILES for (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one is CN1CCC[C@](O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O.
What is the InChIKey of (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one?
The InChIKey is OYCLKJFNFRJGOD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-26-11-3-9-21(28,20(26)27)10-8-14-4-2-5-15(12-14)16-6-7-17-18(25-16)19(22)24-13-23-17/h2,4-7,12-13,28H,3,9,11H2,1H3,(H2,22,23,24)/t21-/m0/s1.
What are the key properties of (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one?
(3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one has a molecular weight of 373.42 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one is sourced from PubChem (CID 171990582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).