N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine

C20H25F3N6 — CID 123830792

IUPACN-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine
SMILES[C-]#[N+]c1nc(N[C@H](C)C2CCC2)c2c(ncn2CC2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C20H25F3N6/c1-12(14-4-3-5-14)26-18-16-17(27-19(24-2)28-18)25-11-29(16)10-13-6-8-15(9-7-13)20(21,22)23/h11-15H,3-10H2,1H3,(H,26,27,28)/t12-,13?,15?/m1/s1
InChIKeyISJYETLCUAMNNV-DNOWBOINSA-N
MW406.46 g/mol
LogP5.35
Rot. Bonds5

About N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine

N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine (PubChem CID 123830792) has the molecular formula C20H25F3N6 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine
PubChem CID123830792
Molecular FormulaC20H25F3N6
Molecular Weight406.46 g/mol
Exact Mass406.21
IUPAC NameN-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine
SMILES[C-]#[N+]c1nc(N[C@H](C)C2CCC2)c2c(ncn2CC2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C20H25F3N6/c1-12(14-4-3-5-14)26-18-16-17(27-19(24-2)28-18)25-11-29(16)10-13-6-8-15(9-7-13)20(21,22)23/h11-15H,3-10H2,1H3,(H,26,27,28)/t12-,13?,15?/m1/s1
InChIKeyISJYETLCUAMNNV-DNOWBOINSA-N
XLogP5.35
TPSA59.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine with MolForge

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Related Compounds

6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9H-purine-2-carbonitrile
CID 5288616
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(cyclopropylmethyl)-9H-purine-2,6-diamine
CID 10067698
N-Cyclohexyl-9-methyl-9H-purin-6-amine
CID 15693939
9-butyl-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24778050
Cyclohexyl-(9-ethyl-9H-purin-6-yl)-amine
CID 15693949
N-0861 racemate
CID 9837708
6-Cyclohexylamino-9-cyclopentyl-purine-2-carbonitrile
CID 9883178
N 0861
CID 126615
6-(cyclohexylamino)-9-propyl-9H-purine-2-carbonitrile
CID 24776926
9-cyclopentyl-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24776928
9-cyclohexyl-6-(cyclohexylamino)-9H-purine-2-carbonitrile
CID 24778049
9-(cyclohexylmethyl)-6-(hexylamino)-9H-purine-2-carbonitrile
CID 24778051

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine?
The IUPAC name of N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine (CID 123830792) is N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine.
What is the SMILES notation for N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine?
The canonical SMILES for N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine is [C-]#[N+]c1nc(N[C@H](C)C2CCC2)c2c(ncn2CC2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine?
The InChIKey is ISJYETLCUAMNNV-DNOWBOINSA-N. The full InChI is InChI=1S/C20H25F3N6/c1-12(14-4-3-5-14)26-18-16-17(27-19(24-2)28-18)25-11-29(16)10-13-6-8-15(9-7-13)20(21,22)23/h11-15H,3-10H2,1H3,(H,26,27,28)/t12-,13?,15?/m1/s1.
What are the key properties of N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine?
N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine has a molecular weight of 406.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclobutylethyl]-2-isocyano-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purin-6-amine is sourced from PubChem (CID 123830792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).