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

C28H25N7O — CID 131964682

IUPAC(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21
InChIInChI=1S/C28H25N7O/c1-4-35-25(20-14-29-17(2)30-15-20)34-24-23(31-16-32-26(24)35)19-10-11-22-21(12-19)28(3,27(36)33-22)13-18-8-6-5-7-9-18/h5-12,14-16H,4,13H2,1-3H3,(H,33,36)/t28-/m0/s1
InChIKeyFFRRAJYYORCXFZ-NDEPHWFRSA-N
MW475.56 g/mol
LogP4.73
Rot. Bonds5

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

(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one (PubChem CID 131964682) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
PubChem CID131964682
Molecular FormulaC28H25N7O
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC Name(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21
InChIInChI=1S/C28H25N7O/c1-4-35-25(20-14-29-17(2)30-15-20)34-24-23(31-16-32-26(24)35)19-10-11-22-21(12-19)28(3,27(36)33-22)13-18-8-6-5-7-9-18/h5-12,14-16H,4,13H2,1-3H3,(H,33,36)/t28-/m0/s1
InChIKeyFFRRAJYYORCXFZ-NDEPHWFRSA-N
XLogP4.73
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The IUPAC name of (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one (CID 131964682) is (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one.
What is the SMILES notation for (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The canonical SMILES for (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
The InChIKey is FFRRAJYYORCXFZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25N7O/c1-4-35-25(20-14-29-17(2)30-15-20)34-24-23(31-16-32-26(24)35)19-10-11-22-21(12-19)28(3,27(36)33-22)13-18-8-6-5-7-9-18/h5-12,14-16H,4,13H2,1-3H3,(H,33,36)/t28-/m0/s1.
What are the key properties of (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one?
(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one has a molecular weight of 475.56 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-1H-indol-2-one is sourced from PubChem (CID 131964682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).