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'}

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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).