2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol

C20H26N6O — CID 174404763

IUPAC2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol
SMILES[H]/N=C(\CCNCCO)CC(C)n1cc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C20H26N6O/c1-14(11-16(21)7-8-23-9-10-27)26-12-17(15-5-3-2-4-6-15)18-19(22)24-13-25-20(18)26/h2-6,12-14,21,23,27H,7-11H2,1H3,(H2,22,24,25)/b21-16+
InChIKeyQVKQDXLAZHDBKJ-LTGZKZEYSA-N
MW366.47 g/mol
LogP2.62
Rot. Bonds9

About 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol

2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol (PubChem CID 174404763) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol
PubChem CID174404763
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol
SMILES[H]/N=C(\CCNCCO)CC(C)n1cc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C20H26N6O/c1-14(11-16(21)7-8-23-9-10-27)26-12-17(15-5-3-2-4-6-15)18-19(22)24-13-25-20(18)26/h2-6,12-14,21,23,27H,7-11H2,1H3,(H2,22,24,25)/b21-16+
InChIKeyQVKQDXLAZHDBKJ-LTGZKZEYSA-N
XLogP2.62
TPSA112.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol with MolForge

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Related Compounds

(2R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-phenylethanol
CID 44565856
7-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 57308498
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
3-[[4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]propan-1-ol
CID 70205374
3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol
CID 129147459
5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 175521077
(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone
CID 141090867
4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol
CID 54497445
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
N-[4-(4-amino-7-hexan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]benzenesulfonamide
CID 142088274
7-(3,5-dimethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54548436

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol?
The IUPAC name of 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol (CID 174404763) is 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol.
What is the SMILES notation for 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol?
The canonical SMILES for 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol is [H]/N=C(\CCNCCO)CC(C)n1cc(-c2ccccc2)c2c(N)ncnc21.
What is the InChIKey of 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol?
The InChIKey is QVKQDXLAZHDBKJ-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-14(11-16(21)7-8-23-9-10-27)26-12-17(15-5-3-2-4-6-15)18-19(22)24-13-25-20(18)26/h2-6,12-14,21,23,27H,7-11H2,1H3,(H2,22,24,25)/b21-16+.
What are the key properties of 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol?
2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol has a molecular weight of 366.47 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3-iminohexyl]amino]ethanol is sourced from PubChem (CID 174404763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).