1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea

C22H21F3N8O — CID 23155196

IUPAC1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)Cc1cc(NC(=O)Nc2ccc(-n3cnc4ncnc(N)c43)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N8O/c1-32(2)10-13-7-14(22(23,24)25)9-16(8-13)31-21(34)30-15-3-5-17(6-4-15)33-12-29-20-18(33)19(26)27-11-28-20/h3-9,11-12H,10H2,1-2H3,(H2,26,27,28)(H2,30,31,34)
InChIKeyLCRQAVPJYBMRMM-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.12
Rot. Bonds5

About 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea

1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea (PubChem CID 23155196) has the molecular formula C22H21F3N8O and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea
PubChem CID23155196
Molecular FormulaC22H21F3N8O
Molecular Weight470.46 g/mol
Exact Mass470.18
IUPAC Name1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea
SMILESCN(C)Cc1cc(NC(=O)Nc2ccc(-n3cnc4ncnc(N)c43)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N8O/c1-32(2)10-13-7-14(22(23,24)25)9-16(8-13)31-21(34)30-15-3-5-17(6-4-15)33-12-29-20-18(33)19(26)27-11-28-20/h3-9,11-12H,10H2,1-2H3,(H2,26,27,28)(H2,30,31,34)
InChIKeyLCRQAVPJYBMRMM-UHFFFAOYSA-N
XLogP4.12
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155035
1-[4-(6-amino-8-ethylpurin-9-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
CID 23155289
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
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-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea
CID 123933318
N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
CID 23155255
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea
CID 130424483
1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155005
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
CID 23155299
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155077

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea (CID 23155196) is 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea is CN(C)Cc1cc(NC(=O)Nc2ccc(-n3cnc4ncnc(N)c43)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LCRQAVPJYBMRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O/c1-32(2)10-13-7-14(22(23,24)25)9-16(8-13)31-21(34)30-15-3-5-17(6-4-15)33-12-29-20-18(33)19(26)27-11-28-20/h3-9,11-12H,10H2,1-2H3,(H2,26,27,28)(H2,30,31,34).
What are the key properties of 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea?
1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 470.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23155196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).