(3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one

C27H26N8O2 — CID 131964980

IUPAC(3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4)ncnc21
InChIInChI=1S/C27H26N8O2/c1-3-34-23(18-12-28-15(2)29-13-18)33-22-21(30-14-31-24(22)34)17-7-8-20-19(11-17)27(26(37)32-20)9-4-10-35(27)25(36)16-5-6-16/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H,32,37)/t27-/m0/s1
InChIKeyBIMJIXDSAJMYAI-MHZLTWQESA-N
MW494.56 g/mol
LogP3.46
Rot. Bonds4

About (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 131964980) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID131964980
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4)ncnc21
InChIInChI=1S/C27H26N8O2/c1-3-34-23(18-12-28-15(2)29-13-18)33-22-21(30-14-31-24(22)34)17-7-8-20-19(11-17)27(26(37)32-20)9-4-10-35(27)25(36)16-5-6-16/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H,32,37)/t27-/m0/s1
InChIKeyBIMJIXDSAJMYAI-MHZLTWQESA-N
XLogP3.46
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 131964980) is (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4)ncnc21.
What is the InChIKey of (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is BIMJIXDSAJMYAI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26N8O2/c1-3-34-23(18-12-28-15(2)29-13-18)33-22-21(30-14-31-24(22)34)17-7-8-20-19(11-17)27(26(37)32-20)9-4-10-35(27)25(36)16-5-6-16/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H,32,37)/t27-/m0/s1.
What are the key properties of (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 494.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(cyclopropanecarbonyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 131964980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).