N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide

C26H38N8O2 — CID 22063220

IUPACN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide
SMILESCC1CCC(N2CCC(C#N)(NC(=O)C(CC3CCCCC3)Nc3ncnc4[nH]c(=O)[nH]c34)C2)CC1
InChIInChI=1S/C26H38N8O2/c1-17-7-9-19(10-8-17)34-12-11-26(14-27,15-34)33-24(35)20(13-18-5-3-2-4-6-18)30-22-21-23(29-16-28-22)32-25(36)31-21/h16-20H,2-13,15H2,1H3,(H,33,35)(H3,28,29,30,31,32,36)
InChIKeyOILLFSFWOZCFSD-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.06
Rot. Bonds7

About N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide

N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide (PubChem CID 22063220) has the molecular formula C26H38N8O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide
PubChem CID22063220
Molecular FormulaC26H38N8O2
Molecular Weight494.64 g/mol
Exact Mass494.31
IUPAC NameN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide
SMILESCC1CCC(N2CCC(C#N)(NC(=O)C(CC3CCCCC3)Nc3ncnc4[nH]c(=O)[nH]c34)C2)CC1
InChIInChI=1S/C26H38N8O2/c1-17-7-9-19(10-8-17)34-12-11-26(14-27,15-34)33-24(35)20(13-18-5-3-2-4-6-18)30-22-21-23(29-16-28-22)32-25(36)31-21/h16-20H,2-13,15H2,1H3,(H,33,35)(H3,28,29,30,31,32,36)
InChIKeyOILLFSFWOZCFSD-UHFFFAOYSA-N
XLogP3.06
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide?
The IUPAC name of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide (CID 22063220) is N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide.
What is the SMILES notation for N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide?
The canonical SMILES for N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide is CC1CCC(N2CCC(C#N)(NC(=O)C(CC3CCCCC3)Nc3ncnc4[nH]c(=O)[nH]c34)C2)CC1.
What is the InChIKey of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide?
The InChIKey is OILLFSFWOZCFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O2/c1-17-7-9-19(10-8-17)34-12-11-26(14-27,15-34)33-24(35)20(13-18-5-3-2-4-6-18)30-22-21-23(29-16-28-22)32-25(36)31-21/h16-20H,2-13,15H2,1H3,(H,33,35)(H3,28,29,30,31,32,36).
What are the key properties of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide?
N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide has a molecular weight of 494.64 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-3-cyclohexyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanamide is sourced from PubChem (CID 22063220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).