N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide

C21H26N6O2S — CID 167188055

IUPACN-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIInChI=1S/C21H26N6O2S/c1-5-30(28,29)24-11-10-17-6-8-19(9-7-17)25-21-22-12-16(4)20(26-21)18-13-23-27(14-18)15(2)3/h5-9,12-15,24H,1,10-11H2,2-4H3,(H,22,25,26)
InChIKeyZGCZZPJVONUJPT-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.58
Rot. Bonds9

About N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide

N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide (PubChem CID 167188055) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide
PubChem CID167188055
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC NameN-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIInChI=1S/C21H26N6O2S/c1-5-30(28,29)24-11-10-17-6-8-19(9-7-17)25-21-22-12-16(4)20(26-21)18-13-23-27(14-18)15(2)3/h5-9,12-15,24H,1,10-11H2,2-4H3,(H,22,25,26)
InChIKeyZGCZZPJVONUJPT-UHFFFAOYSA-N
XLogP3.58
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide?
The IUPAC name of N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide (CID 167188055) is N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide.
What is the SMILES notation for N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide?
The canonical SMILES for N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide is C=CS(=O)(=O)NCCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1.
What is the InChIKey of N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide?
The InChIKey is ZGCZZPJVONUJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-5-30(28,29)24-11-10-17-6-8-19(9-7-17)25-21-22-12-16(4)20(26-21)18-13-23-27(14-18)15(2)3/h5-9,12-15,24H,1,10-11H2,2-4H3,(H,22,25,26).
What are the key properties of N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide?
N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide has a molecular weight of 426.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]ethyl]ethenesulfonamide is sourced from PubChem (CID 167188055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).