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

C27H23N7O — CID 131964975

IUPAC(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(c3ccccc3)C(=O)N4)ncnc21
InChIInChI=1S/C27H23N7O/c1-4-34-24(18-13-28-16(2)29-14-18)33-23-22(30-15-31-25(23)34)17-10-11-21-20(12-17)27(3,26(35)32-21)19-8-6-5-7-9-19/h5-15H,4H2,1-3H3,(H,32,35)/t27-/m0/s1
InChIKeyXZJSCCOXDJUBQU-MHZLTWQESA-N
MW461.53 g/mol
LogP4.54
Rot. Bonds4

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

(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one (PubChem CID 131964975) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one
PubChem CID131964975
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(c3ccccc3)C(=O)N4)ncnc21
InChIInChI=1S/C27H23N7O/c1-4-34-24(18-13-28-16(2)29-14-18)33-23-22(30-15-31-25(23)34)17-10-11-21-20(12-17)27(3,26(35)32-21)19-8-6-5-7-9-19/h5-15H,4H2,1-3H3,(H,32,35)/t27-/m0/s1
InChIKeyXZJSCCOXDJUBQU-MHZLTWQESA-N
XLogP4.54
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one?
The IUPAC name of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one (CID 131964975) is (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one.
What is the SMILES notation for (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one?
The canonical SMILES for (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(c3ccccc3)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one?
The InChIKey is XZJSCCOXDJUBQU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23N7O/c1-4-34-24(18-13-28-16(2)29-14-18)33-23-22(30-15-31-25(23)34)17-10-11-21-20(12-17)27(3,26(35)32-21)19-8-6-5-7-9-19/h5-15H,4H2,1-3H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one?
(3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one has a molecular weight of 461.53 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-3-phenyl-1H-indol-2-one is sourced from PubChem (CID 131964975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).