6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine

C23H26ClN5O4S — CID 21041349

IUPAC6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)NCC1CCCCC1
InChIInChI=1S/C23H26ClN5O4S/c1-32-18-9-5-6-10-19(18)33-20-21(24)27-22(17-11-13-25-14-12-17)28-23(20)29-34(30,31)26-15-16-7-3-2-4-8-16/h5-6,9-14,16,26H,2-4,7-8,15H2,1H3,(H,27,28,29)
InChIKeyWDUPURQMMMKEDG-UHFFFAOYSA-N
MW504.01 g/mol
LogP4.82
Rot. Bonds9

About 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine

6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine (PubChem CID 21041349) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
PubChem CID21041349
Molecular FormulaC23H26ClN5O4S
Molecular Weight504.01 g/mol
Exact Mass503.14
IUPAC Name6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)NCC1CCCCC1
InChIInChI=1S/C23H26ClN5O4S/c1-32-18-9-5-6-10-19(18)33-20-21(24)27-22(17-11-13-25-14-12-17)28-23(20)29-34(30,31)26-15-16-7-3-2-4-8-16/h5-6,9-14,16,26H,2-4,7-8,15H2,1H3,(H,27,28,29)
InChIKeyWDUPURQMMMKEDG-UHFFFAOYSA-N
XLogP4.82
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine (CID 21041349) is 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine is COc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1NS(=O)(=O)NCC1CCCCC1.
What is the InChIKey of 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is WDUPURQMMMKEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-32-18-9-5-6-10-19(18)33-20-21(24)27-22(17-11-13-25-14-12-17)28-23(20)29-34(30,31)26-15-16-7-3-2-4-8-16/h5-6,9-14,16,26H,2-4,7-8,15H2,1H3,(H,27,28,29).
What are the key properties of 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine?
6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 504.01 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(cyclohexylmethylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 21041349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).