1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

C23H23F3N8O — CID 23155035

IUPAC1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H23F3N8O/c1-27-20-19-21(29-12-28-20)34(13-30-19)17-8-6-15(7-9-17)31-22(35)32-16-5-4-14(11-33(2)3)18(10-16)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,27,28,29)(H2,31,32,35)
InChIKeySCWSURJVNYGVEE-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.58
Rot. Bonds6

About 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (PubChem CID 23155035) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
PubChem CID23155035
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H23F3N8O/c1-27-20-19-21(29-12-28-20)34(13-30-19)17-8-6-15(7-9-17)31-22(35)32-16-5-4-14(11-33(2)3)18(10-16)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,27,28,29)(H2,31,32,35)
InChIKeySCWSURJVNYGVEE-UHFFFAOYSA-N
XLogP4.58
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155005
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155077
1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23154917
1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 69317802
1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155280
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
CID 23155277
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea
CID 23155219
1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155141
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155055
1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
CID 69314030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?
The IUPAC name of 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (CID 23155035) is 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?
The InChIKey is SCWSURJVNYGVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O/c1-27-20-19-21(29-12-28-20)34(13-30-19)17-8-6-15(7-9-17)31-22(35)32-16-5-4-14(11-33(2)3)18(10-16)23(24,25)26/h4-10,12-13H,11H2,1-3H3,(H,27,28,29)(H2,31,32,35).
What are the key properties of 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea has a molecular weight of 484.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is sourced from PubChem (CID 23155035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).