3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

C20H27N7O2S — CID 71233505

IUPAC3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCCn1nc(C)c(C)c1Nc1ccnc(Nc2cccc(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C20H27N7O2S/c1-6-12-27-19(14(2)15(3)25-27)23-18-10-11-21-20(24-18)22-16-8-7-9-17(13-16)30(28,29)26(4)5/h7-11,13H,6,12H2,1-5H3,(H2,21,22,23,24)
InChIKeyXGKMIJVVGKIJBV-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.44
Rot. Bonds8

About 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide

3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 71233505) has the molecular formula C20H27N7O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID71233505
Molecular FormulaC20H27N7O2S
Molecular Weight429.55 g/mol
Exact Mass429.19
IUPAC Name3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCCn1nc(C)c(C)c1Nc1ccnc(Nc2cccc(S(=O)(=O)N(C)C)c2)n1
InChIInChI=1S/C20H27N7O2S/c1-6-12-27-19(14(2)15(3)25-27)23-18-10-11-21-20(24-18)22-16-8-7-9-17(13-16)30(28,29)26(4)5/h7-11,13H,6,12H2,1-5H3,(H2,21,22,23,24)
InChIKeyXGKMIJVVGKIJBV-UHFFFAOYSA-N
XLogP3.44
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 71233505) is 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CCCn1nc(C)c(C)c1Nc1ccnc(Nc2cccc(S(=O)(=O)N(C)C)c2)n1.
What is the InChIKey of 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XGKMIJVVGKIJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2S/c1-6-12-27-19(14(2)15(3)25-27)23-18-10-11-21-20(24-18)22-16-8-7-9-17(13-16)30(28,29)26(4)5/h7-11,13H,6,12H2,1-5H3,(H2,21,22,23,24).
What are the key properties of 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 429.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 71233505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).