[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

C66H61ClF3N21O4S — CID 87278409

IUPAC[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc(N)nc4nc(-c5ccc(F)cc5)[nH]c34)CC2)c1.Nc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1.Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C23H22FN7O2.C22H19ClFN7O.C21H20FN7OS/c1-33-17-4-2-3-15(13-17)22(32)31-11-9-30(10-12-31)21-18-20(28-23(25)29-21)27-19(26-18)14-5-7-16(24)8-6-14;23-15-5-1-14(2-6-15)21(32)31-11-9-30(10-12-31)20-17-19(28-22(25)29-20)27-18(26-17)13-3-7-16(24)8-4-13;22-14-5-3-13(4-6-14)18-24-17-19(25-18)26-21(23)27-20(17)29-9-7-28(8-10-29)16(30)12-15-2-1-11-31-15/h2-8,13H,9-12H2,1H3,(H3,25,26,27,28,29);1-8H,9-12H2,(H3,25,26,27,28,29);1-6,11H,7-10,12H2,(H3,23,24,25,26,27)
InChIKeyZVKPIGNJPAADQY-UHFFFAOYSA-N
MW1336.87 g/mol
LogP8.76
Rot. Bonds11

About [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone

[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 87278409) has the molecular formula C66H61ClF3N21O4S and a molecular weight of 1336.87 g/mol. Its IUPAC name is [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID87278409
Molecular FormulaC66H61ClF3N21O4S
Molecular Weight1336.87 g/mol
Exact Mass1335.46
IUPAC Name[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc(N)nc4nc(-c5ccc(F)cc5)[nH]c34)CC2)c1.Nc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1.Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C23H22FN7O2.C22H19ClFN7O.C21H20FN7OS/c1-33-17-4-2-3-15(13-17)22(32)31-11-9-30(10-12-31)21-18-20(28-23(25)29-21)27-19(26-18)14-5-7-16(24)8-6-14;23-15-5-1-14(2-6-15)21(32)31-11-9-30(10-12-31)20-17-19(28-22(25)29-20)27-18(26-17)13-3-7-16(24)8-4-13;22-14-5-3-13(4-6-14)18-24-17-19(25-18)26-21(23)27-20(17)29-9-7-28(8-10-29)16(30)12-15-2-1-11-31-15/h2-8,13H,9-12H2,1H3,(H3,25,26,27,28,29);1-8H,9-12H2,(H3,25,26,27,28,29);1-6,11H,7-10,12H2,(H3,23,24,25,26,27)
InChIKeyZVKPIGNJPAADQY-UHFFFAOYSA-N
XLogP8.76
TPSA321.32 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001336.87
LogP ≤ 58.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone (CID 87278409) is [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is COc1cccc(C(=O)N2CCN(c3nc(N)nc4nc(-c5ccc(F)cc5)[nH]c34)CC2)c1.Nc1nc(N2CCN(C(=O)Cc3cccs3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1.Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1.
What is the InChIKey of [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is ZVKPIGNJPAADQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2.C22H19ClFN7O.C21H20FN7OS/c1-33-17-4-2-3-15(13-17)22(32)31-11-9-30(10-12-31)21-18-20(28-23(25)29-21)27-19(26-18)14-5-7-16(24)8-6-14;23-15-5-1-14(2-6-15)21(32)31-11-9-30(10-12-31)20-17-19(28-22(25)29-20)27-18(26-17)13-3-7-16(24)8-4-13;22-14-5-3-13(4-6-14)18-24-17-19(25-18)26-21(23)27-20(17)29-9-7-28(8-10-29)16(30)12-15-2-1-11-31-15/h2-8,13H,9-12H2,1H3,(H3,25,26,27,28,29);1-8H,9-12H2,(H3,25,26,27,28,29);1-6,11H,7-10,12H2,(H3,23,24,25,26,27).
What are the key properties of [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone?
[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 1336.87 g/mol, XLogP of 8.76, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(4-chlorophenyl)methanone;[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone;1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 87278409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).