1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone

C33H31F3N6O — CID 117091289

IUPAC1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C33H31F3N6O/c1-22(43)25-8-5-9-26(18-25)30-39-31(38-28-14-16-41(17-15-28)19-23-6-3-2-4-7-23)29-32(40-30)42(21-37-29)20-24-10-12-27(13-11-24)33(34,35)36/h2-13,18,21,28H,14-17,19-20H2,1H3,(H,38,39,40)
InChIKeyPVNJMSSEOIZJTJ-UHFFFAOYSA-N
MW584.65 g/mol
LogP6.84
Rot. Bonds8

About 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone

1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (PubChem CID 117091289) has the molecular formula C33H31F3N6O and a molecular weight of 584.65 g/mol. Its IUPAC name is 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
PubChem CID117091289
Molecular FormulaC33H31F3N6O
Molecular Weight584.65 g/mol
Exact Mass584.25
IUPAC Name1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C33H31F3N6O/c1-22(43)25-8-5-9-26(18-25)30-39-31(38-28-14-16-41(17-15-28)19-23-6-3-2-4-7-23)29-32(40-30)42(21-37-29)20-24-10-12-27(13-11-24)33(34,35)36/h2-13,18,21,28H,14-17,19-20H2,1H3,(H,38,39,40)
InChIKeyPVNJMSSEOIZJTJ-UHFFFAOYSA-N
XLogP6.84
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (CID 117091289) is 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1.
What is the InChIKey of 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The InChIKey is PVNJMSSEOIZJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O/c1-22(43)25-8-5-9-26(18-25)30-39-31(38-28-14-16-41(17-15-28)19-23-6-3-2-4-7-23)29-32(40-30)42(21-37-29)20-24-10-12-27(13-11-24)33(34,35)36/h2-13,18,21,28H,14-17,19-20H2,1H3,(H,38,39,40).
What are the key properties of 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone has a molecular weight of 584.65 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117091289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).