2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid

C13H13ClF3N7O2 — CID 167815073

IUPAC2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CNc2nc(Cl)nc3nc[nH]c23)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12ClN7.C2HF3O2/c1-5-6(2)17-7(16-5)3-13-9-8-10(15-4-14-8)19-11(12)18-9;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18,19);(H,6,7)
InChIKeyORCVMRODKXBITG-UHFFFAOYSA-N
MW391.74 g/mol
LogP2.59
Rot. Bonds3

About 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid

2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 167815073) has the molecular formula C13H13ClF3N7O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID167815073
Molecular FormulaC13H13ClF3N7O2
Molecular Weight391.74 g/mol
Exact Mass391.08
IUPAC Name2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(CNc2nc(Cl)nc3nc[nH]c23)[nH]c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12ClN7.C2HF3O2/c1-5-6(2)17-7(16-5)3-13-9-8-10(15-4-14-8)19-11(12)18-9;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18,19);(H,6,7)
InChIKeyORCVMRODKXBITG-UHFFFAOYSA-N
XLogP2.59
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid (CID 167815073) is 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid is Cc1nc(CNc2nc(Cl)nc3nc[nH]c23)[nH]c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ORCVMRODKXBITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN7.C2HF3O2/c1-5-6(2)17-7(16-5)3-13-9-8-10(15-4-14-8)19-11(12)18-9;3-2(4,5)1(6)7/h4H,3H2,1-2H3,(H,16,17)(H2,13,14,15,18,19);(H,6,7).
What are the key properties of 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid?
2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 391.74 g/mol, XLogP of 2.59, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167815073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).