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

C26H24N8O2 — CID 131964573

IUPAC(3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5)ncnc3n2C)cn1
InChIInChI=1S/C26H24N8O2/c1-14-27-11-17(12-28-14)22-32-21-20(29-13-30-23(21)33(22)2)16-6-7-19-18(10-16)26(25(36)31-19)8-3-9-34(26)24(35)15-4-5-15/h6-7,10-13,15H,3-5,8-9H2,1-2H3,(H,31,36)/t26-/m0/s1
InChIKeyYTVZJQCTBUIDMC-SANMLTNESA-N
MW480.53 g/mol
LogP2.98
Rot. Bonds3

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

(3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 131964573) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is (3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-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-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID131964573
Molecular FormulaC26H24N8O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name(3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5)ncnc3n2C)cn1
InChIInChI=1S/C26H24N8O2/c1-14-27-11-17(12-28-14)22-32-21-20(29-13-30-23(21)33(22)2)16-6-7-19-18(10-16)26(25(36)31-19)8-3-9-34(26)24(35)15-4-5-15/h6-7,10-13,15H,3-5,8-9H2,1-2H3,(H,31,36)/t26-/m0/s1
InChIKeyYTVZJQCTBUIDMC-SANMLTNESA-N
XLogP2.98
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-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-methyl-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-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 131964573) is (3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-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-methyl-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-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one is Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5)ncnc3n2C)cn1.
What is the InChIKey of (3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is YTVZJQCTBUIDMC-SANMLTNESA-N. The full InChI is InChI=1S/C26H24N8O2/c1-14-27-11-17(12-28-14)22-32-21-20(29-13-30-23(21)33(22)2)16-6-7-19-18(10-16)26(25(36)31-19)8-3-9-34(26)24(35)15-4-5-15/h6-7,10-13,15H,3-5,8-9H2,1-2H3,(H,31,36)/t26-/m0/s1.
What are the key properties of (3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S)-1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 480.53 g/mol, XLogP of 2.98, 3 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-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 131964573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).