8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione

C22H25ClF3N5O2S — CID 69452891

About 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione

8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione (PubChem CID 69452891) has the molecular formula C22H25ClF3N5O2S and a molecular weight of 515.99 g/mol. Its IUPAC name is 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione
• PubChem CID: 69452891
• Molecular Formula: C22H25ClF3N5O2S
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.14
• IUPAC Name: 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione
• SMILES: Cn1c(=O)n(C/C=C/c2ccc(Cl)cc2)c(=O)c2c1nc(SC(C)(C)CN)n2CCC(F)(F)F
• InChI: InChI=1S/C22H25ClF3N5O2S/c1-21(2,13-27)34-19-28-17-16(30(19)12-10-22(24,25)26)18(32)31(20(33)29(17)3)11-4-5-14-6-8-15(23)9-7-14/h4-9H,10-13,27H2,1-3H3/b5-4+
• InChIKey: FZESKMHRMMZITD-SNAWJCMRSA-N
• XLogP: 4.05
• TPSA: 87.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione?

The IUPAC name of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione (CID 69452891) is 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione.

What is the SMILES notation for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione?

The canonical SMILES for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione is Cn1c(=O)n(C/C=C/c2ccc(Cl)cc2)c(=O)c2c1nc(SC(C)(C)CN)n2CCC(F)(F)F.

What is the InChIKey of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione?

The InChIKey is FZESKMHRMMZITD-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2S/c1-21(2,13-27)34-19-28-17-16(30(19)12-10-22(24,25)26)18(32)31(20(33)29(17)3)11-4-5-14-6-8-15(23)9-7-14/h4-9H,10-13,27H2,1-3H3/b5-4+.

What are the key properties of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione?

8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione has a molecular weight of 515.99 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-methyl-7-(3,3,3-trifluoropropyl)purine-2,6-dione is sourced from PubChem (CID 69452891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).