1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one

C24H23N5O2 — CID 25055365

IUPAC1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one
SMILESCC(=O)N1CC(C)(C)c2ccc(-n3ccc(C)c(C#Cc4cnc(N)nc4)c3=O)cc21
InChIInChI=1S/C24H23N5O2/c1-15-9-10-28(22(31)19(15)7-5-17-12-26-23(25)27-13-17)18-6-8-20-21(11-18)29(16(2)30)14-24(20,3)4/h6,8-13H,14H2,1-4H3,(H2,25,26,27)
InChIKeyGZGXQSDOWCSPKL-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.56
Rot. Bonds1

About 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one

1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one (PubChem CID 25055365) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one
PubChem CID25055365
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one
SMILESCC(=O)N1CC(C)(C)c2ccc(-n3ccc(C)c(C#Cc4cnc(N)nc4)c3=O)cc21
InChIInChI=1S/C24H23N5O2/c1-15-9-10-28(22(31)19(15)7-5-17-12-26-23(25)27-13-17)18-6-8-20-21(11-18)29(16(2)30)14-24(20,3)4/h6,8-13H,14H2,1-4H3,(H2,25,26,27)
InChIKeyGZGXQSDOWCSPKL-UHFFFAOYSA-N
XLogP2.56
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one?
The IUPAC name of 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one (CID 25055365) is 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one is CC(=O)N1CC(C)(C)c2ccc(-n3ccc(C)c(C#Cc4cnc(N)nc4)c3=O)cc21.
What is the InChIKey of 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one?
The InChIKey is GZGXQSDOWCSPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15-9-10-28(22(31)19(15)7-5-17-12-26-23(25)27-13-17)18-6-8-20-21(11-18)29(16(2)30)14-24(20,3)4/h6,8-13H,14H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one?
1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one has a molecular weight of 413.48 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methylpyridin-2-one is sourced from PubChem (CID 25055365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).