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

C28H28F3N7O — CID 117079733

IUPAC[4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NC4CC4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C28H28F3N7O/c1-36-12-14-37(15-13-36)27(39)20-6-4-19(5-7-20)24-34-25(33-22-10-11-22)23-26(35-24)38(17-32-23)16-18-2-8-21(9-3-18)28(29,30)31/h2-9,17,22H,10-16H2,1H3,(H,33,34,35)
InChIKeyDUPVMGYIAMZOPW-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.52
Rot. Bonds6

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

[4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117079733) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117079733
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name[4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NC4CC4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C28H28F3N7O/c1-36-12-14-37(15-13-36)27(39)20-6-4-19(5-7-20)24-34-25(33-22-10-11-22)23-26(35-24)38(17-32-23)16-18-2-8-21(9-3-18)28(29,30)31/h2-9,17,22H,10-16H2,1H3,(H,33,34,35)
InChIKeyDUPVMGYIAMZOPW-UHFFFAOYSA-N
XLogP4.52
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079597
N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
CID 117092000
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088774
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
N-cyclopropyl-9-[2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)purin-6-amine
CID 68526619
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140

Frequently Asked Questions

What is the IUPAC name of [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117079733) is [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc(NC4CC4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.
What is the InChIKey of [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DUPVMGYIAMZOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-36-12-14-37(15-13-36)27(39)20-6-4-19(5-7-20)24-34-25(33-22-10-11-22)23-26(35-24)38(17-32-23)16-18-2-8-21(9-3-18)28(29,30)31/h2-9,17,22H,10-16H2,1H3,(H,33,34,35).
What are the key properties of [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 535.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(cyclopropylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117079733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).