1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea

C23H21F3N8O2 — CID 11951533

IUPAC1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(OC3CCNC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)17-9-14(3-6-18(17)36-16-7-8-28-10-16)33-22(35)32-13-1-4-15(5-2-13)34-12-31-19-20(27)29-11-30-21(19)34/h1-6,9,11-12,16,28H,7-8,10H2,(H2,27,29,30)(H2,32,33,35)
InChIKeyVGSKPPMEDLGYTD-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea

1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 11951533) has the molecular formula C23H21F3N8O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea
PubChem CID11951533
Molecular FormulaC23H21F3N8O2
Molecular Weight498.47 g/mol
Exact Mass498.17
IUPAC Name1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(OC3CCNC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H21F3N8O2/c24-23(25,26)17-9-14(3-6-18(17)36-16-7-8-28-10-16)33-22(35)32-13-1-4-15(5-2-13)34-12-31-19-20(27)29-11-30-21(19)34/h1-6,9,11-12,16,28H,7-8,10H2,(H2,27,29,30)(H2,32,33,35)
InChIKeyVGSKPPMEDLGYTD-UHFFFAOYSA-N
XLogP3.80
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-(3-(trifluoromethyl)phenyl)-1H-indole-1-carboxamide
CID 59394429
1-(2,4-Diethoxy-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11512683
CID 44529690
CID 44529690
N-(3-methylphenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52941625
1-{4-[(5-Methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]-phenyl}-3-[3-(trifluoromethyl)phenyl]urea
CID 52948222
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
CID 56592817
2,6-Difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol
CID 164629223
3-N-[9-[2-(4-fluorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine
CID 44570301
1-[3-[6-(3-Hydroxypropylamino)-9-methylpurin-2-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 46891168
1-[2-fluoro-4-(1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 46900113

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea (CID 11951533) is 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(OC3CCNC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is VGSKPPMEDLGYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O2/c24-23(25,26)17-9-14(3-6-18(17)36-16-7-8-28-10-16)33-22(35)32-13-1-4-15(5-2-13)34-12-31-19-20(27)29-11-30-21(19)34/h1-6,9,11-12,16,28H,7-8,10H2,(H2,27,29,30)(H2,32,33,35).
What are the key properties of 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea?
1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 498.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11951533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).