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

C24H36N8O2 — CID 22260494

IUPACN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide
SMILESCC1CCC(N2CCC(C#N)(NC(=O)C(CC(C)(C)C)Nc3ncnc4[nH]c(=O)[nH]c34)C2)CC1
InChIInChI=1S/C24H36N8O2/c1-15-5-7-16(8-6-15)32-10-9-24(12-25,13-32)31-21(33)17(11-23(2,3)4)28-19-18-20(27-14-26-19)30-22(34)29-18/h14-17H,5-11,13H2,1-4H3,(H,31,33)(H3,26,27,28,29,30,34)
InChIKeyIAJOMTDFHMHFQP-UHFFFAOYSA-N
MW468.61 g/mol
LogP2.53
Rot. Bonds6

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

N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide (PubChem CID 22260494) has the molecular formula C24H36N8O2 and a molecular weight of 468.61 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide
PubChem CID22260494
Molecular FormulaC24H36N8O2
Molecular Weight468.61 g/mol
Exact Mass468.30
IUPAC NameN-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide
SMILESCC1CCC(N2CCC(C#N)(NC(=O)C(CC(C)(C)C)Nc3ncnc4[nH]c(=O)[nH]c34)C2)CC1
InChIInChI=1S/C24H36N8O2/c1-15-5-7-16(8-6-15)32-10-9-24(12-25,13-32)31-21(33)17(11-23(2,3)4)28-19-18-20(27-14-26-19)30-22(34)29-18/h14-17H,5-11,13H2,1-4H3,(H,31,33)(H3,26,27,28,29,30,34)
InChIKeyIAJOMTDFHMHFQP-UHFFFAOYSA-N
XLogP2.53
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 52.53
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]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide?
The IUPAC name of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide (CID 22260494) is N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide.
What is the SMILES notation for N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide?
The canonical SMILES for N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide is CC1CCC(N2CCC(C#N)(NC(=O)C(CC(C)(C)C)Nc3ncnc4[nH]c(=O)[nH]c34)C2)CC1.
What is the InChIKey of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide?
The InChIKey is IAJOMTDFHMHFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O2/c1-15-5-7-16(8-6-15)32-10-9-24(12-25,13-32)31-21(33)17(11-23(2,3)4)28-19-18-20(27-14-26-19)30-22(34)29-18/h14-17H,5-11,13H2,1-4H3,(H,31,33)(H3,26,27,28,29,30,34).
What are the key properties of N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide?
N-[3-cyano-1-(4-methylcyclohexyl)pyrrolidin-3-yl]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide has a molecular weight of 468.61 g/mol, XLogP of 2.53, 6 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]-4,4-dimethyl-2-[(8-oxo-7,9-dihydropurin-6-yl)amino]pentanamide is sourced from PubChem (CID 22260494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).