1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

C20H13F6N7O — CID 23154952

IUPAC1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H13F6N7O/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)32-18(34)31-12-1-3-14(4-2-12)33-9-30-15-16(27)28-8-29-17(15)33/h1-9H,(H2,27,28,29)(H2,31,32,34)
InChIKeyCYYWTPIRBBOOJR-UHFFFAOYSA-N
MW481.36 g/mol
LogP5.08
Rot. Bonds3

About 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea (PubChem CID 23154952) has the molecular formula C20H13F6N7O and a molecular weight of 481.36 g/mol. Its IUPAC name is 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
PubChem CID23154952
Molecular FormulaC20H13F6N7O
Molecular Weight481.36 g/mol
Exact Mass481.11
IUPAC Name1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H13F6N7O/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)32-18(34)31-12-1-3-14(4-2-12)33-9-30-15-16(27)28-8-29-17(15)33/h1-9H,(H2,27,28,29)(H2,31,32,34)
InChIKeyCYYWTPIRBBOOJR-UHFFFAOYSA-N
XLogP5.08
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
CID 15986479
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11339648
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea
CID 23155196
N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
CID 23155255
1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
CID 69314030
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11363485
1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
CID 23155289
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155035

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea (CID 23154952) is 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea is Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
The InChIKey is CYYWTPIRBBOOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N7O/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)32-18(34)31-12-1-3-14(4-2-12)33-9-30-15-16(27)28-8-29-17(15)33/h1-9H,(H2,27,28,29)(H2,31,32,34).
What are the key properties of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea?
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea has a molecular weight of 481.36 g/mol, XLogP of 5.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23154952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).