5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one

C24H26N8O — CID 131964591

IUPAC5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)C(C)(CC(C)C)C(=O)N4)ncnc21
InChIInChI=1S/C24H26N8O/c1-6-32-21(16-10-25-14(4)26-11-16)30-19-18(28-12-29-22(19)32)15-7-17-20(27-9-15)31-23(33)24(17,5)8-13(2)3/h7,9-13H,6,8H2,1-5H3,(H,27,31,33)
InChIKeyZZPUCACFOAEHKV-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.93
Rot. Bonds5

About 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one

5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 131964591) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID131964591
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)C(C)(CC(C)C)C(=O)N4)ncnc21
InChIInChI=1S/C24H26N8O/c1-6-32-21(16-10-25-14(4)26-11-16)30-19-18(28-12-29-22(19)32)15-7-17-20(27-9-15)31-23(33)24(17,5)8-13(2)3/h7,9-13H,6,8H2,1-5H3,(H,27,31,33)
InChIKeyZZPUCACFOAEHKV-UHFFFAOYSA-N
XLogP3.93
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one (CID 131964591) is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)C(C)(CC(C)C)C(=O)N4)ncnc21.
What is the InChIKey of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is ZZPUCACFOAEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-6-32-21(16-10-25-14(4)26-11-16)30-19-18(28-12-29-22(19)32)15-7-17-20(27-9-15)31-23(33)24(17,5)8-13(2)3/h7,9-13H,6,8H2,1-5H3,(H,27,31,33).
What are the key properties of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one?
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 442.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 131964591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).