N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C28H27F3N8 — CID 118566489

IUPACN-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCc1cccc(-c2nc3nc(-c4ncn[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N8/c1-16-5-3-8-20(13-16)27-37-24-22(39(27)14-18-9-11-21(12-10-18)28(29,30)31)23(34-17(2)19-6-4-7-19)35-26(36-24)25-32-15-33-38-25/h3,5,8-13,15,17,19H,4,6-7,14H2,1-2H3,(H,32,33,38)(H,34,35,36)/t17-/m1/s1
InChIKeySMHYTDXAEJMOCR-QGZVFWFLSA-N
MW532.57 g/mol
LogP6.25
Rot. Bonds7

About N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 118566489) has the molecular formula C28H27F3N8 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID118566489
Molecular FormulaC28H27F3N8
Molecular Weight532.57 g/mol
Exact Mass532.23
IUPAC NameN-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCc1cccc(-c2nc3nc(-c4ncn[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N8/c1-16-5-3-8-20(13-16)27-37-24-22(39(27)14-18-9-11-21(12-10-18)28(29,30)31)23(34-17(2)19-6-4-7-19)35-26(36-24)25-32-15-33-38-25/h3,5,8-13,15,17,19H,4,6-7,14H2,1-2H3,(H,32,33,38)(H,34,35,36)/t17-/m1/s1
InChIKeySMHYTDXAEJMOCR-QGZVFWFLSA-N
XLogP6.25
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 118566489) is N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is Cc1cccc(-c2nc3nc(-c4ncn[nH]4)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is SMHYTDXAEJMOCR-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27F3N8/c1-16-5-3-8-20(13-16)27-37-24-22(39(27)14-18-9-11-21(12-10-18)28(29,30)31)23(34-17(2)19-6-4-7-19)35-26(36-24)25-32-15-33-38-25/h3,5,8-13,15,17,19H,4,6-7,14H2,1-2H3,(H,32,33,38)(H,34,35,36)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 532.57 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclobutylethyl]-8-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 118566489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).