1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea

C22H24N8O2 — CID 46891169

IUPAC1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea
SMILESCn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cccc(N)c4)c3)nc21
InChIInChI=1S/C22H24N8O2/c1-30-13-25-18-20(24-9-4-10-31)28-19(29-21(18)30)14-5-2-7-16(11-14)26-22(32)27-17-8-3-6-15(23)12-17/h2-3,5-8,11-13,31H,4,9-10,23H2,1H3,(H,24,28,29)(H2,26,27,32)
InChIKeyFXWBDVIANIGTLF-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.05
Rot. Bonds7

About 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea

1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea (PubChem CID 46891169) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea
PubChem CID46891169
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea
SMILESCn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cccc(N)c4)c3)nc21
InChIInChI=1S/C22H24N8O2/c1-30-13-25-18-20(24-9-4-10-31)28-19(29-21(18)30)14-5-2-7-16(11-14)26-22(32)27-17-8-3-6-15(23)12-17/h2-3,5-8,11-13,31H,4,9-10,23H2,1H3,(H,24,28,29)(H2,26,27,32)
InChIKeyFXWBDVIANIGTLF-UHFFFAOYSA-N
XLogP3.05
TPSA143.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]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

Roscovitine
CID 160355
Olomoucine
CID 4592
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
Bohemine
CID 2422
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355
[(2R)-1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]pyrrolidin-2-yl]methanol
CID 6538915
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538920
2,6,9-Trisubstituted purine deriv. 18
CID 6538923
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924
(2S)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538925

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea?
The IUPAC name of 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea (CID 46891169) is 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea?
The canonical SMILES for 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea is Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cccc(N)c4)c3)nc21.
What is the InChIKey of 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea?
The InChIKey is FXWBDVIANIGTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-30-13-25-18-20(24-9-4-10-31)28-19(29-21(18)30)14-5-2-7-16(11-14)26-22(32)27-17-8-3-6-15(23)12-17/h2-3,5-8,11-13,31H,4,9-10,23H2,1H3,(H,24,28,29)(H2,26,27,32).
What are the key properties of 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea?
1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea has a molecular weight of 432.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-[3-[6-(3-hydroxypropylamino)-9-methylpurin-2-yl]phenyl]urea is sourced from PubChem (CID 46891169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).