9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride

C39H36ClF4N9O4 — CID 159516904

IUPAC9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride
SMILESCl.Fc1ccc(-n2ccc3c(OC4C5CNCC4COC5)ncnc32)c(F)c1.N#CN1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(F)cc1F
InChIInChI=1S/C20H17F2N5O2.C19H18F2N4O2.ClH/c21-14-1-2-17(16(22)5-14)27-4-3-15-19(27)24-11-25-20(15)29-18-12-6-26(10-23)7-13(18)9-28-8-12;20-13-1-2-16(15(21)5-13)25-4-3-14-18(25)23-10-24-19(14)27-17-11-6-22-7-12(17)9-26-8-11;/h1-5,11-13,18H,6-9H2;1-5,10-12,17,22H,6-9H2;1H
InChIKeyYPYKSQCKODIHKT-UHFFFAOYSA-N
MW806.22 g/mol
LogP5.24
Rot. Bonds6

About 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride

9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride (PubChem CID 159516904) has the molecular formula C39H36ClF4N9O4 and a molecular weight of 806.22 g/mol. Its IUPAC name is 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride
PubChem CID159516904
Molecular FormulaC39H36ClF4N9O4
Molecular Weight806.22 g/mol
Exact Mass805.25
IUPAC Name9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride
SMILESCl.Fc1ccc(-n2ccc3c(OC4C5CNCC4COC5)ncnc32)c(F)c1.N#CN1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(F)cc1F
InChIInChI=1S/C20H17F2N5O2.C19H18F2N4O2.ClH/c21-14-1-2-17(16(22)5-14)27-4-3-15-19(27)24-11-25-20(15)29-18-12-6-26(10-23)7-13(18)9-28-8-12;20-13-1-2-16(15(21)5-13)25-4-3-14-18(25)23-10-24-19(14)27-17-11-6-22-7-12(17)9-26-8-11;/h1-5,11-13,18H,6-9H2;1-5,10-12,17,22H,6-9H2;1H
InChIKeyYPYKSQCKODIHKT-UHFFFAOYSA-N
XLogP5.24
TPSA137.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.22
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride?
The IUPAC name of 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride (CID 159516904) is 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride.
What is the SMILES notation for 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride?
The canonical SMILES for 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride is Cl.Fc1ccc(-n2ccc3c(OC4C5CNCC4COC5)ncnc32)c(F)c1.N#CN1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(F)cc1F.
What is the InChIKey of 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride?
The InChIKey is YPYKSQCKODIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2.C19H18F2N4O2.ClH/c21-14-1-2-17(16(22)5-14)27-4-3-15-19(27)24-11-25-20(15)29-18-12-6-26(10-23)7-13(18)9-28-8-12;20-13-1-2-16(15(21)5-13)25-4-3-14-18(25)23-10-24-19(14)27-17-11-6-22-7-12(17)9-26-8-11;/h1-5,11-13,18H,6-9H2;1-5,10-12,17,22H,6-9H2;1H.
What are the key properties of 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride?
9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride has a molecular weight of 806.22 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carbonitrile;hydrochloride is sourced from PubChem (CID 159516904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).