(4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone

C28H30F3N7O — CID 117079426

IUPAC(4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
SMILESCCCNc1nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N7O/c1-3-12-32-25-23-26(38(18-33-23)17-19-4-10-22(11-5-19)28(29,30)31)35-24(34-25)20-6-8-21(9-7-20)27(39)37-15-13-36(2)14-16-37/h4-11,18H,3,12-17H2,1-2H3,(H,32,34,35)
InChIKeyCAGCJUNAVODCCC-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.77
Rot. Bonds7

About (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone (PubChem CID 117079426) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
PubChem CID117079426
Molecular FormulaC28H30F3N7O
Molecular Weight537.59 g/mol
Exact Mass537.25
IUPAC Name(4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
SMILESCCCNc1nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3N7O/c1-3-12-32-25-23-26(38(18-33-23)17-19-4-10-22(11-5-19)28(29,30)31)35-24(34-25)20-6-8-21(9-7-20)27(39)37-15-13-36(2)14-16-37/h4-11,18H,3,12-17H2,1-2H3,(H,32,34,35)
InChIKeyCAGCJUNAVODCCC-UHFFFAOYSA-N
XLogP4.77
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone (CID 117079426) is (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone is CCCNc1nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
The InChIKey is CAGCJUNAVODCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-3-12-32-25-23-26(38(18-33-23)17-19-4-10-22(11-5-19)28(29,30)31)35-24(34-25)20-6-8-21(9-7-20)27(39)37-15-13-36(2)14-16-37/h4-11,18H,3,12-17H2,1-2H3,(H,32,34,35).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone has a molecular weight of 537.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[6-(propylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone is sourced from PubChem (CID 117079426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).