1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C22H26ClF3N8O4 — CID 77441518

IUPAC1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCN(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C22H26ClF3N8O4/c1-33(6-2-5-28-21(37)32-11-3-4-13(23)12(7-11)22(24,25)26)8-14-16(35)17(36)20(38-14)34-10-31-15-18(27)29-9-30-19(15)34/h3-4,7,9-10,14,16-17,20,35-36H,2,5-6,8H2,1H3,(H2,27,29,30)(H2,28,32,37)
InChIKeyUVFNUIIMJIRTEI-UHFFFAOYSA-N
MW558.95 g/mol
LogP1.84
Rot. Bonds8

About 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 77441518) has the molecular formula C22H26ClF3N8O4 and a molecular weight of 558.95 g/mol. Its IUPAC name is 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID77441518
Molecular FormulaC22H26ClF3N8O4
Molecular Weight558.95 g/mol
Exact Mass558.17
IUPAC Name1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCN(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C22H26ClF3N8O4/c1-33(6-2-5-28-21(37)32-11-3-4-13(23)12(7-11)22(24,25)26)8-14-16(35)17(36)20(38-14)34-10-31-15-18(27)29-9-30-19(15)34/h3-4,7,9-10,14,16-17,20,35-36H,2,5-6,8H2,1H3,(H2,27,29,30)(H2,28,32,37)
InChIKeyUVFNUIIMJIRTEI-UHFFFAOYSA-N
XLogP1.84
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.95
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

(125I)Apnea
CID 4397
5'-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Propan-2-Yl)amino]-5'-Deoxyadenosine
CID 56951879
Apnea
CID 9952135
(2R,3R,4S,5R)-2-(6-amino-8-((3,4-dichlorophenyl)methylamino)purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25195347
5'-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Methyl)amino]-5'-Deoxyadenosine
CID 57384118
2-Chloro-N-[(R)-1-phenyl-2-propyl]adenosine
CID 15101779
N6-(3-iodobenzyl)-9-(3-deoxy-3-ureido-B-D-ribofuranosyl)adenine
CID 11584486
Adenosine-derived inhibitor, 10
CID 25259723
N(6)-(4-Aminobenzyl)adenosine
CID 125347
1-[3-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 70702058
N-(4-chlorophenyl)-2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 11584077
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11611903

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 77441518) is 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CN(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is UVFNUIIMJIRTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N8O4/c1-33(6-2-5-28-21(37)32-11-3-4-13(23)12(7-11)22(24,25)26)8-14-16(35)17(36)20(38-14)34-10-31-15-18(27)29-9-30-19(15)34/h3-4,7,9-10,14,16-17,20,35-36H,2,5-6,8H2,1H3,(H2,27,29,30)(H2,28,32,37).
What are the key properties of 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 558.95 g/mol, XLogP of 1.84, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 77441518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).