4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide

C18H22N6O3S — CID 10111725

IUPAC4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(Nc2ncc(C#N)c(NC3CC3)n2)cc1
InChIInChI=1S/C18H22N6O3S/c1-24(9-10-27-2)28(25,26)16-7-5-15(6-8-16)22-18-20-12-13(11-19)17(23-18)21-14-3-4-14/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,20,21,22,23)
InChIKeyJTOVNDQHGGCRJQ-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.93
Rot. Bonds9

About 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide

4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (PubChem CID 10111725) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
PubChem CID10111725
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(Nc2ncc(C#N)c(NC3CC3)n2)cc1
InChIInChI=1S/C18H22N6O3S/c1-24(9-10-27-2)28(25,26)16-7-5-15(6-8-16)22-18-20-12-13(11-19)17(23-18)21-14-3-4-14/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,20,21,22,23)
InChIKeyJTOVNDQHGGCRJQ-UHFFFAOYSA-N
XLogP1.93
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (CID 10111725) is 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is COCCN(C)S(=O)(=O)c1ccc(Nc2ncc(C#N)c(NC3CC3)n2)cc1.
What is the InChIKey of 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is JTOVNDQHGGCRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-24(9-10-27-2)28(25,26)16-7-5-15(6-8-16)22-18-20-12-13(11-19)17(23-18)21-14-3-4-14/h5-8,12,14H,3-4,9-10H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 10111725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).