2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

C19H23N5O3S2 — CID 174306904

IUPAC2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NC4CCN(S(=O)(=O)C5CC5)C4)nc3n2)c(O)c1
InChIInChI=1S/C19H23N5O3S2/c1-11-7-12(2)17(15(25)8-11)24-10-16-18(22-24)21-19(28-16)20-13-5-6-23(9-13)29(26,27)14-3-4-14/h7-8,10,13-14,25H,3-6,9H2,1-2H3,(H,20,21,22)
InChIKeyPFBKZOBZSCXOKE-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.78
Rot. Bonds5

About 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (PubChem CID 174306904) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
PubChem CID174306904
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NC4CCN(S(=O)(=O)C5CC5)C4)nc3n2)c(O)c1
InChIInChI=1S/C19H23N5O3S2/c1-11-7-12(2)17(15(25)8-11)24-10-16-18(22-24)21-19(28-16)20-13-5-6-23(9-13)29(26,27)14-3-4-14/h7-8,10,13-14,25H,3-6,9H2,1-2H3,(H,20,21,22)
InChIKeyPFBKZOBZSCXOKE-UHFFFAOYSA-N
XLogP2.78
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (CID 174306904) is 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is Cc1cc(C)c(-n2cc3sc(NC4CCN(S(=O)(=O)C5CC5)C4)nc3n2)c(O)c1.
What is the InChIKey of 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The InChIKey is PFBKZOBZSCXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-11-7-12(2)17(15(25)8-11)24-10-16-18(22-24)21-19(28-16)20-13-5-6-23(9-13)29(26,27)14-3-4-14/h7-8,10,13-14,25H,3-6,9H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol has a molecular weight of 433.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is sourced from PubChem (CID 174306904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).