3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol

C17H20N6O — CID 16910856

IUPAC3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol
SMILESCc1ccc(Nc2nc(NCCCO)nc3nccnc23)cc1C
InChIInChI=1S/C17H20N6O/c1-11-4-5-13(10-12(11)2)21-16-14-15(19-8-7-18-14)22-17(23-16)20-6-3-9-24/h4-5,7-8,10,24H,3,6,9H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyUEKWFSIIUUFOOH-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.57
Rot. Bonds6

About 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol

3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol (PubChem CID 16910856) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol
PubChem CID16910856
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol
SMILESCc1ccc(Nc2nc(NCCCO)nc3nccnc23)cc1C
InChIInChI=1S/C17H20N6O/c1-11-4-5-13(10-12(11)2)21-16-14-15(19-8-7-18-14)22-17(23-16)20-6-3-9-24/h4-5,7-8,10,24H,3,6,9H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyUEKWFSIIUUFOOH-UHFFFAOYSA-N
XLogP2.57
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-2-ol
CID 16910874
2-[2-[[4-(4-methylanilino)pteridin-2-yl]amino]ethoxy]ethanol
CID 16910759
4-N-(3-chloro-4-methylphenyl)-2-N-(2-phenylethyl)pteridine-2,4-diamine
CID 16911130
2-N,2-N-dibutyl-4-N-(3,4-dimethylphenyl)pteridine-2,4-diamine
CID 16910879
4-N-(4-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
CID 16910744
4-N-(2,5-dimethylphenyl)-2-N-ethylpteridine-2,4-diamine
CID 16910978
4-N-(2,5-dimethylphenyl)-2-N-(3-methylbutyl)pteridine-2,4-diamine
CID 16911002
2-N-[2-(diethylamino)ethyl]-4-N-(2,5-dimethylphenyl)pteridine-2,4-diamine
CID 16910992
2-N-[2-(1H-indol-2-yl)ethyl]-4-N-(4-methylphenyl)pteridine-2,4-diamine
CID 16910758
4-N-(2,5-dimethylphenyl)-2-N-(4-methylphenyl)pteridine-2,4-diamine
CID 16911015
4-N-(3-chloro-4-methylphenyl)-2-N-(4-chloro-2-methylphenyl)pteridine-2,4-diamine
CID 16911159
2-N-benzyl-4-N-phenylpteridine-2,4-diamine
CID 16911184

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol (CID 16910856) is 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol is Cc1ccc(Nc2nc(NCCCO)nc3nccnc23)cc1C.
What is the InChIKey of 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol?
The InChIKey is UEKWFSIIUUFOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-11-4-5-13(10-12(11)2)21-16-14-15(19-8-7-18-14)22-17(23-16)20-6-3-9-24/h4-5,7-8,10,24H,3,6,9H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol?
3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol has a molecular weight of 324.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dimethylanilino)pteridin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 16910856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).