1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea

C27H30F3N9O — CID 23155277

IUPAC1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CNCCN3CCCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H30F3N9O/c1-31-24-23-25(34-16-33-24)39(17-35-23)21-8-6-19(7-9-21)36-26(40)37-20-5-4-18(22(14-20)27(28,29)30)15-32-10-13-38-11-2-3-12-38/h4-9,14,16-17,32H,2-3,10-13,15H2,1H3,(H,31,33,34)(H2,36,37,40)
InChIKeyJLEHCBCDDATLIQ-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.71
Rot. Bonds9

About 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 23155277) has the molecular formula C27H30F3N9O and a molecular weight of 553.59 g/mol. Its IUPAC name is 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID23155277
Molecular FormulaC27H30F3N9O
Molecular Weight553.59 g/mol
Exact Mass553.25
IUPAC Name1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CNCCN3CCCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H30F3N9O/c1-31-24-23-25(34-16-33-24)39(17-35-23)21-8-6-19(7-9-21)36-26(40)37-20-5-4-18(22(14-20)27(28,29)30)15-32-10-13-38-11-2-3-12-38/h4-9,14,16-17,32H,2-3,10-13,15H2,1H3,(H,31,33,34)(H2,36,37,40)
InChIKeyJLEHCBCDDATLIQ-UHFFFAOYSA-N
XLogP4.71
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea
CID 23155219
1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155005
1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 69317802
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-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23154917
1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155141
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
(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-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea (CID 23155277) is 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea is CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(CNCCN3CCCC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is JLEHCBCDDATLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O/c1-31-24-23-25(34-16-33-24)39(17-35-23)21-8-6-19(7-9-21)36-26(40)37-20-5-4-18(22(14-20)27(28,29)30)15-32-10-13-38-11-2-3-12-38/h4-9,14,16-17,32H,2-3,10-13,15H2,1H3,(H,31,33,34)(H2,36,37,40).
What are the key properties of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 553.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23155277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).