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

C25H24F3N7O — CID 117079265

IUPAC[4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(N)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C25H24F3N7O/c1-33-10-12-34(13-11-33)24(36)18-6-4-17(5-7-18)22-31-21(29)20-23(32-22)35(15-30-20)14-16-2-8-19(9-3-16)25(26,27)28/h2-9,15H,10-14H2,1H3,(H2,29,31,32)
InChIKeyOMQMRJFPJADXRB-UHFFFAOYSA-N
MW495.51 g/mol
LogP3.53
Rot. Bonds4

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

[4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117079265) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117079265
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name[4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(N)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
InChIInChI=1S/C25H24F3N7O/c1-33-10-12-34(13-11-33)24(36)18-6-4-17(5-7-18)22-31-21(29)20-23(32-22)35(15-30-20)14-16-2-8-19(9-3-16)25(26,27)28/h2-9,15H,10-14H2,1H3,(H2,29,31,32)
InChIKeyOMQMRJFPJADXRB-UHFFFAOYSA-N
XLogP3.53
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117079265) is [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc(N)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.
What is the InChIKey of [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OMQMRJFPJADXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-33-10-12-34(13-11-33)24(36)18-6-4-17(5-7-18)22-31-21(29)20-23(32-22)35(15-30-20)14-16-2-8-19(9-3-16)25(26,27)28/h2-9,15H,10-14H2,1H3,(H2,29,31,32).
What are the key properties of [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 495.51 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117079265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).