1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea

C22H23ClN8O — CID 46891308

IUPAC1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESCn1cnc2c(NCCCN)nc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)nc21
InChIInChI=1S/C22H23ClN8O/c1-31-13-26-18-20(25-10-4-9-24)29-19(30-21(18)31)14-5-2-7-16(11-14)27-22(32)28-17-8-3-6-15(23)12-17/h2-3,5-8,11-13H,4,9-10,24H2,1H3,(H,25,29,30)(H2,27,28,32)
InChIKeyDNGLOROGIVIBKN-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.09
Rot. Bonds7

About 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea

1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea (PubChem CID 46891308) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea
PubChem CID46891308
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea
SMILESCn1cnc2c(NCCCN)nc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)nc21
InChIInChI=1S/C22H23ClN8O/c1-31-13-26-18-20(25-10-4-9-24)29-19(30-21(18)31)14-5-2-7-16(11-14)27-22(32)28-17-8-3-6-15(23)12-17/h2-3,5-8,11-13H,4,9-10,24H2,1H3,(H,25,29,30)(H2,27,28,32)
InChIKeyDNGLOROGIVIBKN-UHFFFAOYSA-N
XLogP4.09
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea
CID 46891169
1-(3-chlorophenyl)-3-[3-[6-[3-hydroxypropyl(methyl)amino]-9-methylpurin-2-yl]phenyl]urea
CID 46891310
N'-(9-methylpurin-6-yl)propane-1,3-diamine
CID 83833396
1-(2-benzyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-3-(3-chlorophenyl)urea
CID 46238208
1-(3-chlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108812972
1-(3-chlorophenyl)-3-(2,5-dimethylpyrazol-3-yl)urea
CID 47363703
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
1-[3-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080647
2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117080503
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chlorophenyl)urea
CID 17297927
1-[2-(aminomethyl)phenyl]-3-(3-chlorophenyl)urea
CID 64896037
4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622198

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea (CID 46891308) is 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea is Cn1cnc2c(NCCCN)nc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)nc21.
What is the InChIKey of 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is DNGLOROGIVIBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c1-31-13-26-18-20(25-10-4-9-24)29-19(30-21(18)31)14-5-2-7-16(11-14)27-22(32)28-17-8-3-6-15(23)12-17/h2-3,5-8,11-13H,4,9-10,24H2,1H3,(H,25,29,30)(H2,27,28,32).
What are the key properties of 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea?
1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 450.93 g/mol, XLogP of 4.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-aminopropylamino)-9-methylpurin-2-yl]phenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46891308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).