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

C25H27N7O — CID 131964044

IUPAC5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(CC(C)C)C(=O)N4)ncnc21
InChIInChI=1S/C25H27N7O/c1-6-32-22(17-11-26-15(4)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(5,10-14(2)3)24(33)30-19/h7-9,11-14H,6,10H2,1-5H3,(H,30,33)
InChIKeyPBHZRZFWVRFZSW-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.53
Rot. Bonds5

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

5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one (PubChem CID 131964044) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one.

Molecular Properties

Compound Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one
PubChem CID131964044
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C(C)(CC(C)C)C(=O)N4)ncnc21
InChIInChI=1S/C25H27N7O/c1-6-32-22(17-11-26-15(4)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(5,10-14(2)3)24(33)30-19/h7-9,11-14H,6,10H2,1-5H3,(H,30,33)
InChIKeyPBHZRZFWVRFZSW-UHFFFAOYSA-N
XLogP4.53
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-indol-2-one?
The IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one (CID 131964044) is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-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-indol-2-one?
The canonical SMILES for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(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-indol-2-one?
The InChIKey is PBHZRZFWVRFZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-6-32-22(17-11-26-15(4)27-12-17)31-21-20(28-13-29-23(21)32)16-7-8-19-18(9-16)25(5,10-14(2)3)24(33)30-19/h7-9,11-14H,6,10H2,1-5H3,(H,30,33).
What are the key properties of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one?
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-(2-methylpropyl)-1H-indol-2-one has a molecular weight of 441.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-indol-2-one is sourced from PubChem (CID 131964044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).