4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile

C17H16ClN5O — CID 147542284

IUPAC4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile
SMILESCc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2CC1N2
InChIInChI=1S/C17H16ClN5O/c1-9-16(23-13-3-2-10(7-19)4-12(13)18)20-8-21-17(9)24-15-6-11-5-14(15)22-11/h2-4,8,11,14-15,22H,5-6H2,1H3,(H,20,21,23)
InChIKeyFPDQARBNXZTWRT-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.94
Rot. Bonds4

About 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile

4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile (PubChem CID 147542284) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile
PubChem CID147542284
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile
SMILESCc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2CC1N2
InChIInChI=1S/C17H16ClN5O/c1-9-16(23-13-3-2-10(7-19)4-12(13)18)20-8-21-17(9)24-15-6-11-5-14(15)22-11/h2-4,8,11,14-15,22H,5-6H2,1H3,(H,20,21,23)
InChIKeyFPDQARBNXZTWRT-UHFFFAOYSA-N
XLogP2.94
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile with MolForge

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Related Compounds

3-chloro-4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 54587590
3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 160704051
N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414844
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414978
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-[[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 88567441
4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]-3-chlorobenzonitrile
CID 107806981
3-chloro-4-[[5-methyl-6-[(3,3,10,12-tetramethyl-6-oxo-5,11-dioxa-7-azatricyclo[7.3.1.02,7]tridecan-13-yl)oxy]pyrimidin-4-yl]amino]benzonitrile
CID 163704144
3-chloro-4-[(6-chloro-5-fluoropyrimidin-4-yl)amino]benzonitrile
CID 53439473
3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 88903696
3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile
CID 107810071
4-[(6-amino-5-methylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104850224
tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 70843808

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile (CID 147542284) is 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile is Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2CC1N2.
What is the InChIKey of 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile?
The InChIKey is FPDQARBNXZTWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-9-16(23-13-3-2-10(7-19)4-12(13)18)20-8-21-17(9)24-15-6-11-5-14(15)22-11/h2-4,8,11,14-15,22H,5-6H2,1H3,(H,20,21,23).
What are the key properties of 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile?
4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile has a molecular weight of 341.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile is sourced from PubChem (CID 147542284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).