3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one

C23H21ClF3N5O2 — CID 121389936

IUPAC3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(O[C@@H](C)C(F)(F)F)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N5O2/c1-3-31-13-28-20-19(31)21(33)30-22(32(20)12-15-4-6-16(24)7-5-15)29-17-8-10-18(11-9-17)34-14(2)23(25,26)27/h4-11,13-14H,3,12H2,1-2H3,(H,29,30,33)/t14-/m0/s1
InChIKeyVMNUYYCRJNVBJK-AWEZNQCLSA-N
MW491.90 g/mol
LogP5.39
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one

3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one (PubChem CID 121389936) has the molecular formula C23H21ClF3N5O2 and a molecular weight of 491.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one
PubChem CID121389936
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.90 g/mol
Exact Mass491.13
IUPAC Name3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(O[C@@H](C)C(F)(F)F)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N5O2/c1-3-31-13-28-20-19(31)21(33)30-22(32(20)12-15-4-6-16(24)7-5-15)29-17-8-10-18(11-9-17)34-14(2)23(25,26)27/h4-11,13-14H,3,12H2,1-2H3,(H,29,30,33)/t14-/m0/s1
InChIKeyVMNUYYCRJNVBJK-AWEZNQCLSA-N
XLogP5.39
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one (CID 121389936) is 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(O[C@@H](C)C(F)(F)F)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one?
The InChIKey is VMNUYYCRJNVBJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21ClF3N5O2/c1-3-31-13-28-20-19(31)21(33)30-22(32(20)12-15-4-6-16(24)7-5-15)29-17-8-10-18(11-9-17)34-14(2)23(25,26)27/h4-11,13-14H,3,12H2,1-2H3,(H,29,30,33)/t14-/m0/s1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one?
3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one has a molecular weight of 491.90 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]purin-6-one is sourced from PubChem (CID 121389936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).