N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide

C22H23N7O2 — CID 66806582

IUPACN-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC4(C3)C(=O)Nc3ccccc34)ncnc21
InChIInChI=1S/C22H23N7O2/c1-28-17-16(27-19(28)20(30)23-10-13-6-7-13)18(25-12-24-17)29-9-8-22(11-29)14-4-2-3-5-15(14)26-21(22)31/h2-5,12-13H,6-11H2,1H3,(H,23,30)(H,26,31)
InChIKeyWIGNCXLLVGBZKL-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.60
Rot. Bonds4

About N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide

N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide (PubChem CID 66806582) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide
PubChem CID66806582
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC4(C3)C(=O)Nc3ccccc34)ncnc21
InChIInChI=1S/C22H23N7O2/c1-28-17-16(27-19(28)20(30)23-10-13-6-7-13)18(25-12-24-17)29-9-8-22(11-29)14-4-2-3-5-15(14)26-21(22)31/h2-5,12-13H,6-11H2,1H3,(H,23,30)(H,26,31)
InChIKeyWIGNCXLLVGBZKL-UHFFFAOYSA-N
XLogP1.60
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide (CID 66806582) is N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide is Cn1c(C(=O)NCC2CC2)nc2c(N3CCC4(C3)C(=O)Nc3ccccc34)ncnc21.
What is the InChIKey of N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide?
The InChIKey is WIGNCXLLVGBZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-28-17-16(27-19(28)20(30)23-10-13-6-7-13)18(25-12-24-17)29-9-8-22(11-29)14-4-2-3-5-15(14)26-21(22)31/h2-5,12-13H,6-11H2,1H3,(H,23,30)(H,26,31).
What are the key properties of N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide?
N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-9-methyl-6-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)purine-8-carboxamide is sourced from PubChem (CID 66806582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).