1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one

C32H35N9O3 — CID 131964940

IUPAC1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one
SMILESCc1ncc(-c2nc3c(-c4ccc5c(c4)C4(CCCN4C(=O)C4CC4)C(=O)N5CCN4CCOCC4)ncnc3n2C)cn1
InChIInChI=1S/C32H35N9O3/c1-20-33-17-23(18-34-20)28-37-27-26(35-19-36-29(27)38(28)2)22-6-7-25-24(16-22)32(8-3-9-41(32)30(42)21-4-5-21)31(43)40(25)11-10-39-12-14-44-15-13-39/h6-7,16-19,21H,3-5,8-15H2,1-2H3
InChIKeyAMSHEWISARUJGL-UHFFFAOYSA-N
MW593.69 g/mol
LogP2.70
Rot. Bonds6

About 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one

1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one (PubChem CID 131964940) has the molecular formula C32H35N9O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one
PubChem CID131964940
Molecular FormulaC32H35N9O3
Molecular Weight593.69 g/mol
Exact Mass593.29
IUPAC Name1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one
SMILESCc1ncc(-c2nc3c(-c4ccc5c(c4)C4(CCCN4C(=O)C4CC4)C(=O)N5CCN4CCOCC4)ncnc3n2C)cn1
InChIInChI=1S/C32H35N9O3/c1-20-33-17-23(18-34-20)28-37-27-26(35-19-36-29(27)38(28)2)22-6-7-25-24(16-22)32(8-3-9-41(32)30(42)21-4-5-21)31(43)40(25)11-10-39-12-14-44-15-13-39/h6-7,16-19,21H,3-5,8-15H2,1-2H3
InChIKeyAMSHEWISARUJGL-UHFFFAOYSA-N
XLogP2.70
TPSA122.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one (CID 131964940) is 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one is Cc1ncc(-c2nc3c(-c4ccc5c(c4)C4(CCCN4C(=O)C4CC4)C(=O)N5CCN4CCOCC4)ncnc3n2C)cn1.
What is the InChIKey of 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one?
The InChIKey is AMSHEWISARUJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O3/c1-20-33-17-23(18-34-20)28-37-27-26(35-19-36-29(27)38(28)2)22-6-7-25-24(16-22)32(8-3-9-41(32)30(42)21-4-5-21)31(43)40(25)11-10-39-12-14-44-15-13-39/h6-7,16-19,21H,3-5,8-15H2,1-2H3.
What are the key properties of 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one?
1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one has a molecular weight of 593.69 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropanecarbonyl)-5-[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 131964940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).