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

C33H33F3N8O — CID 117083287

IUPACN-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H33F3N8O/c1-22(45)38-26-11-13-27(14-12-26)39-30-29-31(44(21-37-29)20-24-7-9-25(10-8-24)33(34,35)36)42-32(41-30)40-28-15-17-43(18-16-28)19-23-5-3-2-4-6-23/h2-14,21,28H,15-20H2,1H3,(H,38,45)(H2,39,40,41,42)
InChIKeyVSADYXXNUPZSNU-UHFFFAOYSA-N
MW614.68 g/mol
LogP6.67
Rot. Bonds9

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

N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117083287) has the molecular formula C33H33F3N8O and a molecular weight of 614.68 g/mol. Its IUPAC name is N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
PubChem CID117083287
Molecular FormulaC33H33F3N8O
Molecular Weight614.68 g/mol
Exact Mass614.27
IUPAC NameN-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H33F3N8O/c1-22(45)38-26-11-13-27(14-12-26)39-30-29-31(44(21-37-29)20-24-7-9-25(10-8-24)33(34,35)36)42-32(41-30)40-28-15-17-43(18-16-28)19-23-5-3-2-4-6-23/h2-14,21,28H,15-20H2,1H3,(H,38,45)(H2,39,40,41,42)
InChIKeyVSADYXXNUPZSNU-UHFFFAOYSA-N
XLogP6.67
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117083287) is N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The InChIKey is VSADYXXNUPZSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O/c1-22(45)38-26-11-13-27(14-12-26)39-30-29-31(44(21-37-29)20-24-7-9-25(10-8-24)33(34,35)36)42-32(41-30)40-28-15-17-43(18-16-28)19-23-5-3-2-4-6-23/h2-14,21,28H,15-20H2,1H3,(H,38,45)(H2,39,40,41,42).
What are the key properties of N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 614.68 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117083287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).