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

C19H19ClF3N5 — CID 118558594

IUPAC2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESC[C@@H](Nc1nc(Cl)nc2ncn(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C19H19ClF3N5/c1-11(13-3-2-4-13)25-17-15-16(26-18(20)27-17)24-10-28(15)9-12-5-7-14(8-6-12)19(21,22)23/h5-8,10-11,13H,2-4,9H2,1H3,(H,25,26,27)/t11-/m1/s1
InChIKeyQWXFPNQZONMYME-LLVKDONJSA-N
MW409.84 g/mol
LogP5.15
Rot. Bonds5

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

2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 118558594) has the molecular formula C19H19ClF3N5 and a molecular weight of 409.84 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID118558594
Molecular FormulaC19H19ClF3N5
Molecular Weight409.84 g/mol
Exact Mass409.13
IUPAC Name2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESC[C@@H](Nc1nc(Cl)nc2ncn(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C19H19ClF3N5/c1-11(13-3-2-4-13)25-17-15-16(26-18(20)27-17)24-10-28(15)9-12-5-7-14(8-6-12)19(21,22)23/h5-8,10-11,13H,2-4,9H2,1H3,(H,25,26,27)/t11-/m1/s1
InChIKeyQWXFPNQZONMYME-LLVKDONJSA-N
XLogP5.15
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 118558594) is 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is C[C@@H](Nc1nc(Cl)nc2ncn(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is QWXFPNQZONMYME-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19ClF3N5/c1-11(13-3-2-4-13)25-17-15-16(26-18(20)27-17)24-10-28(15)9-12-5-7-14(8-6-12)19(21,22)23/h5-8,10-11,13H,2-4,9H2,1H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 409.84 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 118558594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).