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

C26H30ClN5O4 — CID 163704144

IUPAC3-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
SMILESCc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2CN3C(=O)OCC(C)(C)C3C1C(C)OC2C
InChIInChI=1S/C26H30ClN5O4/c1-13-23(31-19-7-6-16(9-28)8-18(19)27)29-12-30-24(13)36-21-17-10-32-22(20(21)15(3)35-14(17)2)26(4,5)11-34-25(32)33/h6-8,12,14-15,17,20-22H,10-11H2,1-5H3,(H,29,30,31)
InChIKeyKDOREXSZZHWCDW-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.70
Rot. Bonds4

About 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

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 (PubChem CID 163704144) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID163704144
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC Name3-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
SMILESCc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2CN3C(=O)OCC(C)(C)C3C1C(C)OC2C
InChIInChI=1S/C26H30ClN5O4/c1-13-23(31-19-7-6-16(9-28)8-18(19)27)29-12-30-24(13)36-21-17-10-32-22(20(21)15(3)35-14(17)2)26(4,5)11-34-25(32)33/h6-8,12,14-15,17,20-22H,10-11H2,1-5H3,(H,29,30,31)
InChIKeyKDOREXSZZHWCDW-UHFFFAOYSA-N
XLogP4.70
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2CN3C(=O)OCC(C)(C)C3C1C(C)OC2C.
What is the InChIKey of 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?
The InChIKey is KDOREXSZZHWCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-13-23(31-19-7-6-16(9-28)8-18(19)27)29-12-30-24(13)36-21-17-10-32-22(20(21)15(3)35-14(17)2)26(4,5)11-34-25(32)33/h6-8,12,14-15,17,20-22H,10-11H2,1-5H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 512.01 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163704144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).