(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one

C22H20N4O2 — CID 155340705

IUPAC(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one
SMILESCC1(C)CC[C@](O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C22H20N4O2/c1-21(2)10-11-22(28,20(21)27)9-8-14-4-3-5-15(12-14)16-6-7-17-18(26-16)19(23)25-13-24-17/h3-7,12-13,28H,10-11H2,1-2H3,(H2,23,24,25)/t22-/m1/s1
InChIKeyHEUQITPZQHFSQM-JOCHJYFZSA-N
MW372.43 g/mol
LogP2.75
Rot. Bonds1

About (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one

(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one (PubChem CID 155340705) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one
PubChem CID155340705
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one
SMILESCC1(C)CC[C@](O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C22H20N4O2/c1-21(2)10-11-22(28,20(21)27)9-8-14-4-3-5-15(12-14)16-6-7-17-18(26-16)19(23)25-13-24-17/h3-7,12-13,28H,10-11H2,1-2H3,(H2,23,24,25)/t22-/m1/s1
InChIKeyHEUQITPZQHFSQM-JOCHJYFZSA-N
XLogP2.75
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one?
The IUPAC name of (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one (CID 155340705) is (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one.
What is the SMILES notation for (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one?
The canonical SMILES for (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one is CC1(C)CC[C@](O)(C#Cc2cccc(-c3ccc4ncnc(N)c4n3)c2)C1=O.
What is the InChIKey of (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one?
The InChIKey is HEUQITPZQHFSQM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-21(2)10-11-22(28,20(21)27)9-8-14-4-3-5-15(12-14)16-6-7-17-18(26-16)19(23)25-13-24-17/h3-7,12-13,28H,10-11H2,1-2H3,(H2,23,24,25)/t22-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one?
(2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one has a molecular weight of 372.43 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-2-hydroxy-5,5-dimethylcyclopentan-1-one is sourced from PubChem (CID 155340705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).