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

C28H31F3N8O — CID 23155219

IUPAC1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CCCN3CCCCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H31F3N8O/c1-32-25-24-26(34-17-33-25)39(18-35-24)22-11-9-20(10-12-22)36-27(40)37-21-8-7-19(23(16-21)28(29,30)31)6-5-15-38-13-3-2-4-14-38/h7-12,16-18H,2-6,13-15H2,1H3,(H,32,33,34)(H2,36,37,40)
InChIKeySUEZVQVJEXSWMS-UHFFFAOYSA-N
MW552.61 g/mol
LogP5.94
Rot. Bonds8

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

1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 23155219) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID23155219
Molecular FormulaC28H31F3N8O
Molecular Weight552.61 g/mol
Exact Mass552.26
IUPAC Name1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CCCN3CCCCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H31F3N8O/c1-32-25-24-26(34-17-33-25)39(18-35-24)22-11-9-20(10-12-22)36-27(40)37-21-8-7-19(23(16-21)28(29,30)31)6-5-15-38-13-3-2-4-14-38/h7-12,16-18H,2-6,13-15H2,1H3,(H,32,33,34)(H2,36,37,40)
InChIKeySUEZVQVJEXSWMS-UHFFFAOYSA-N
XLogP5.94
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
CID 23155277
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155077
1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155280
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155035
1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 69317802
1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23154917
1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155005
1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155141
N-methyl-3-[4-[[4-[3-(methylamino)-2H-imidazo[4,5-c]pyrazol-6-yl]phenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]propanamide
CID 162551505
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea
CID 143093014
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea (CID 23155219) is 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea is CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CCCN3CCCCC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is SUEZVQVJEXSWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O/c1-32-25-24-26(34-17-33-25)39(18-35-24)22-11-9-20(10-12-22)36-27(40)37-21-8-7-19(23(16-21)28(29,30)31)6-5-15-38-13-3-2-4-14-38/h7-12,16-18H,2-6,13-15H2,1H3,(H,32,33,34)(H2,36,37,40).
What are the key properties of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea?
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 552.61 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23155219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).