2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium

C31H41N8O+ — CID 142124340

IUPAC2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium
SMILESCC(C)N(CCNC(=O)[NH2+]Cc1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1)C1CCCC1
InChIInChI=1S/C31H40N8O/c1-22(2)39(25-15-9-10-16-25)18-17-32-31(40)34-20-27-37-29(28-30(38-27)36-21-35-28)33-19-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,21-22,25-26H,9-10,15-20H2,1-2H3,(H2,32,34,40)(H2,33,35,36,37,38)/p+1
InChIKeyXICJRAHOUQQKSG-UHFFFAOYSA-O
MW541.72 g/mol
LogP4.02
Rot. Bonds12

About 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium

2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium (PubChem CID 142124340) has the molecular formula C31H41N8O+ and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium.

Molecular Properties

Compound Name2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium
PubChem CID142124340
Molecular FormulaC31H41N8O+
Molecular Weight541.72 g/mol
Exact Mass541.34
IUPAC Name2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium
SMILESCC(C)N(CCNC(=O)[NH2+]Cc1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1)C1CCCC1
InChIInChI=1S/C31H40N8O/c1-22(2)39(25-15-9-10-16-25)18-17-32-31(40)34-20-27-37-29(28-30(38-27)36-21-35-28)33-19-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,21-22,25-26H,9-10,15-20H2,1-2H3,(H2,32,34,40)(H2,33,35,36,37,38)/p+1
InChIKeyXICJRAHOUQQKSG-UHFFFAOYSA-O
XLogP4.02
TPSA115.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium?
The IUPAC name of 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium (CID 142124340) is 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium.
What is the SMILES notation for 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium?
The canonical SMILES for 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium is CC(C)N(CCNC(=O)[NH2+]Cc1nc(NCC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium?
The InChIKey is XICJRAHOUQQKSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N8O/c1-22(2)39(25-15-9-10-16-25)18-17-32-31(40)34-20-27-37-29(28-30(38-27)36-21-35-28)33-19-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,21-22,25-26H,9-10,15-20H2,1-2H3,(H2,32,34,40)(H2,33,35,36,37,38)/p+1.
What are the key properties of 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium?
2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium has a molecular weight of 541.72 g/mol, XLogP of 4.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(propan-2-yl)amino]ethylcarbamoyl-[[6-(2,2-diphenylethylamino)-7H-purin-2-yl]methyl]azanium is sourced from PubChem (CID 142124340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).