3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile

C17H17ClN6O3 — CID 89460896

IUPAC3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
SMILESCCc1[nH]c2nc(Oc3cccc(C#N)c3)nc(C(C)(NO)NO)c2c1Cl
InChIInChI=1S/C17H17ClN6O3/c1-3-11-13(18)12-14(17(2,23-25)24-26)21-16(22-15(12)20-11)27-10-6-4-5-9(7-10)8-19/h4-7,23-26H,3H2,1-2H3,(H,20,21,22)
InChIKeyXBWSJRNJGGXKPO-UHFFFAOYSA-N
MW388.82 g/mol
LogP2.97
Rot. Bonds6

About 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile

3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile (PubChem CID 89460896) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
PubChem CID89460896
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC Name3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
SMILESCCc1[nH]c2nc(Oc3cccc(C#N)c3)nc(C(C)(NO)NO)c2c1Cl
InChIInChI=1S/C17H17ClN6O3/c1-3-11-13(18)12-14(17(2,23-25)24-26)21-16(22-15(12)20-11)27-10-6-4-5-9(7-10)8-19/h4-7,23-26H,3H2,1-2H3,(H,20,21,22)
InChIKeyXBWSJRNJGGXKPO-UHFFFAOYSA-N
XLogP2.97
TPSA139.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
CID 89460864
5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile
CID 126562613
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-[2-ethyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80941056
3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
CID 126563662
3-[5-(hydroxymethyl)furan-2-yl]oxybenzonitrile
CID 139818122
3-[2-(ethylamino)-6-methylpyrimidin-4-yl]oxybenzonitrile
CID 80863077
3-(2-chlorophenoxy)benzonitrile
CID 22148146
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670
3-[(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)oxy]benzonitrile
CID 11680414
6-(3-cyanophenoxy)-2-ethylpyridine-3-carboxylic acid
CID 134204717

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?
The IUPAC name of 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile (CID 89460896) is 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile is CCc1[nH]c2nc(Oc3cccc(C#N)c3)nc(C(C)(NO)NO)c2c1Cl.
What is the InChIKey of 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?
The InChIKey is XBWSJRNJGGXKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-3-11-13(18)12-14(17(2,23-25)24-26)21-16(22-15(12)20-11)27-10-6-4-5-9(7-10)8-19/h4-7,23-26H,3H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?
3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile has a molecular weight of 388.82 g/mol, XLogP of 2.97, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile is sourced from PubChem (CID 89460896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).