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

C33H41F3N8O — CID 117079180

IUPAC[4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)N(CCNc1nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C33H41F3N8O/c1-22(2)44(23(3)4)15-14-37-30-28-31(43(21-38-28)20-24-6-12-27(13-7-24)33(34,35)36)40-29(39-30)25-8-10-26(11-9-25)32(45)42-18-16-41(5)17-19-42/h6-13,21-23H,14-20H2,1-5H3,(H,37,39,40)
InChIKeyCPYKTBOQTWTSMY-UHFFFAOYSA-N
MW622.74 g/mol
LogP5.48
Rot. Bonds10

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

[4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117079180) has the molecular formula C33H41F3N8O and a molecular weight of 622.74 g/mol. Its IUPAC name is [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117079180
Molecular FormulaC33H41F3N8O
Molecular Weight622.74 g/mol
Exact Mass622.34
IUPAC Name[4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)N(CCNc1nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C33H41F3N8O/c1-22(2)44(23(3)4)15-14-37-30-28-31(43(21-38-28)20-24-6-12-27(13-7-24)33(34,35)36)40-29(39-30)25-8-10-26(11-9-25)32(45)42-18-16-41(5)17-19-42/h6-13,21-23H,14-20H2,1-5H3,(H,37,39,40)
InChIKeyCPYKTBOQTWTSMY-UHFFFAOYSA-N
XLogP5.48
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117079180) is [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(C)N(CCNc1nc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CPYKTBOQTWTSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O/c1-22(2)44(23(3)4)15-14-37-30-28-31(43(21-38-28)20-24-6-12-27(13-7-24)33(34,35)36)40-29(39-30)25-8-10-26(11-9-25)32(45)42-18-16-41(5)17-19-42/h6-13,21-23H,14-20H2,1-5H3,(H,37,39,40).
What are the key properties of [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 622.74 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117079180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).