3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol

C17H20N4O — CID 126585719

IUPAC3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1nc(NCCCO)c2c(ccn2Cc2ccccc2)n1
InChIInChI=1S/C17H20N4O/c1-13-19-15-8-10-21(12-14-6-3-2-4-7-14)16(15)17(20-13)18-9-5-11-22/h2-4,6-8,10,22H,5,9,11-12H2,1H3,(H,18,19,20)
InChIKeyUDVXEKSQTORYNU-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.58
Rot. Bonds6

About 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol

3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol (PubChem CID 126585719) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol
PubChem CID126585719
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1nc(NCCCO)c2c(ccn2Cc2ccccc2)n1
InChIInChI=1S/C17H20N4O/c1-13-19-15-8-10-21(12-14-6-3-2-4-7-14)16(15)17(20-13)18-9-5-11-22/h2-4,6-8,10,22H,5,9,11-12H2,1H3,(H,18,19,20)
InChIKeyUDVXEKSQTORYNU-UHFFFAOYSA-N
XLogP2.58
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol 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

5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 126585687
N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 126585768
5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane
CID 159015249
N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 126585783
2-[(2-amino-5-benzylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-3-methylpentan-1-ol
CID 123655739
5-benzyl-2-methyl-N-pentan-2-ylpyrrolo[3,2-d]pyrimidin-4-amine;3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;N-butyl-2-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;2-[[2-methyl-5-(2-methylpropyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol;2-[[2-methyl-5-(pyridazin-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;2-[[2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 158534510
5-benzyl-4-chloropyrrolo[3,2-d]pyrimidin-2-amine;ethane
CID 143328515
N-butyl-2-methyl-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-amine
CID 126585683
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
CID 126627800
4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 126596175
2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 126585795
5-[[4-(aminomethyl)phenyl]methyl]-4-N-(2-ethoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 171654202

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol (CID 126585719) is 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol is Cc1nc(NCCCO)c2c(ccn2Cc2ccccc2)n1.
What is the InChIKey of 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is UDVXEKSQTORYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-13-19-15-8-10-21(12-14-6-3-2-4-7-14)16(15)17(20-13)18-9-5-11-22/h2-4,6-8,10,22H,5,9,11-12H2,1H3,(H,18,19,20).
What are the key properties of 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol?
3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 296.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 126585719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).