N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide

C14H16ClF3N6O — CID 87459492

IUPACN-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC1CCC(Nc2nc(Cl)nc3nc[nH]c23)CC1)C(F)(F)F
InChIInChI=1S/C14H16ClF3N6O/c15-13-23-10-9(20-6-21-10)11(24-13)22-8-3-1-7(2-4-8)5-19-12(25)14(16,17)18/h6-8H,1-5H2,(H,19,25)(H2,20,21,22,23,24)
InChIKeyIIOUAEWGBQZVDO-UHFFFAOYSA-N
MW376.77 g/mol
LogP2.66
Rot. Bonds4

About N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide

N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 87459492) has the molecular formula C14H16ClF3N6O and a molecular weight of 376.77 g/mol. Its IUPAC name is N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID87459492
Molecular FormulaC14H16ClF3N6O
Molecular Weight376.77 g/mol
Exact Mass376.10
IUPAC NameN-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC1CCC(Nc2nc(Cl)nc3nc[nH]c23)CC1)C(F)(F)F
InChIInChI=1S/C14H16ClF3N6O/c15-13-23-10-9(20-6-21-10)11(24-13)22-8-3-1-7(2-4-8)5-19-12(25)14(16,17)18/h6-8H,1-5H2,(H,19,25)(H2,20,21,22,23,24)
InChIKeyIIOUAEWGBQZVDO-UHFFFAOYSA-N
XLogP2.66
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide (CID 87459492) is N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide is O=C(NCC1CCC(Nc2nc(Cl)nc3nc[nH]c23)CC1)C(F)(F)F.
What is the InChIKey of N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is IIOUAEWGBQZVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N6O/c15-13-23-10-9(20-6-21-10)11(24-13)22-8-3-1-7(2-4-8)5-19-12(25)14(16,17)18/h6-8H,1-5H2,(H,19,25)(H2,20,21,22,23,24).
What are the key properties of N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide?
N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 376.77 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-7H-purin-6-yl)amino]cyclohexyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87459492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).