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

C30H24F3N9O — CID 117079564

IUPACN-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccc(-n4ccnc4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H24F3N9O/c1-19(43)36-22-6-8-23(9-7-22)37-27-26-28(42(18-35-26)16-20-2-4-21(5-3-20)30(31,32)33)40-29(39-27)38-24-10-12-25(13-11-24)41-15-14-34-17-41/h2-15,17-18H,16H2,1H3,(H,36,43)(H2,37,38,39,40)
InChIKeyHJJLSPRIPIKKJG-UHFFFAOYSA-N
MW583.58 g/mol
LogP6.52
Rot. Bonds8

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

N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117079564) has the molecular formula C30H24F3N9O and a molecular weight of 583.58 g/mol. Its IUPAC name is N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
PubChem CID117079564
Molecular FormulaC30H24F3N9O
Molecular Weight583.58 g/mol
Exact Mass583.21
IUPAC NameN-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccc(-n4ccnc4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H24F3N9O/c1-19(43)36-22-6-8-23(9-7-22)37-27-26-28(42(18-35-26)16-20-2-4-21(5-3-20)30(31,32)33)40-29(39-27)38-24-10-12-25(13-11-24)41-15-14-34-17-41/h2-15,17-18H,16H2,1H3,(H,36,43)(H2,37,38,39,40)
InChIKeyHJJLSPRIPIKKJG-UHFFFAOYSA-N
XLogP6.52
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117079564) is N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccc(-n4ccnc4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The InChIKey is HJJLSPRIPIKKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N9O/c1-19(43)36-22-6-8-23(9-7-22)37-27-26-28(42(18-35-26)16-20-2-4-21(5-3-20)30(31,32)33)40-29(39-27)38-24-10-12-25(13-11-24)41-15-14-34-17-41/h2-15,17-18H,16H2,1H3,(H,36,43)(H2,37,38,39,40).
What are the key properties of N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 583.58 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-imidazol-1-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117079564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).