N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

C17H22N6O3 — CID 17445489

IUPACN-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC(C(=O)NC1(C#N)CCCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H22N6O3/c1-11(14(24)20-17(9-18)7-5-4-6-8-17)23-10-19-13-12(23)15(25)22(3)16(26)21(13)2/h10-11H,4-8H2,1-3H3,(H,20,24)
InChIKeyFFNRAAPDHZCYLK-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.34
Rot. Bonds3

About N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 17445489) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
PubChem CID17445489
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC NameN-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
SMILESCC(C(=O)NC1(C#N)CCCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H22N6O3/c1-11(14(24)20-17(9-18)7-5-4-6-8-17)23-10-19-13-12(23)15(25)22(3)16(26)21(13)2/h10-11H,4-8H2,1-3H3,(H,20,24)
InChIKeyFFNRAAPDHZCYLK-UHFFFAOYSA-N
XLogP0.34
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,5-trichlorophenyl)propanamide
CID 16534950
N-(1-cyanocyclopentyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 86913522
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
(2R)-N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 41173318
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17454283
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 17445489) is N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is CC(C(=O)NC1(C#N)CCCCC1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
The InChIKey is FFNRAAPDHZCYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-11(14(24)20-17(9-18)7-5-4-6-8-17)23-10-19-13-12(23)15(25)22(3)16(26)21(13)2/h10-11H,4-8H2,1-3H3,(H,20,24).
What are the key properties of N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?
N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 358.40 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 17445489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).