(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one

C27H23N7O — CID 131964578

IUPAC(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@H](Cc3ccccc3)NC4=O)ncnc21
InChIInChI=1S/C27H23N7O/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-20-21(12-18)22(32-27(20)35)11-17-7-5-4-6-8-17/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35)/t22-/m0/s1
InChIKeyISEHACHSKHGDFY-QFIPXVFZSA-N
MW461.53 g/mol
LogP4.31
Rot. Bonds5

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

(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 131964578) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID131964578
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@H](Cc3ccccc3)NC4=O)ncnc21
InChIInChI=1S/C27H23N7O/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-20-21(12-18)22(32-27(20)35)11-17-7-5-4-6-8-17/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35)/t22-/m0/s1
InChIKeyISEHACHSKHGDFY-QFIPXVFZSA-N
XLogP4.31
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.31
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]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one (CID 131964578) is (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@H](Cc3ccccc3)NC4=O)ncnc21.
What is the InChIKey of (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is ISEHACHSKHGDFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23N7O/c1-3-34-25(19-13-28-16(2)29-14-19)33-24-23(30-15-31-26(24)34)18-9-10-20-21(12-18)22(32-27(20)35)11-17-7-5-4-6-8-17/h4-10,12-15,22H,3,11H2,1-2H3,(H,32,35)/t22-/m0/s1.
What are the key properties of (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one?
(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 461.53 g/mol, XLogP of 4.31, 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]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 131964578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).