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

C19H23N5OS2 — CID 170787662

IUPAC2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NC4CCN(SC5CC5)C4)nc3n2)c(O)c1
InChIInChI=1S/C19H23N5OS2/c1-11-7-12(2)17(15(25)8-11)24-10-16-18(22-24)21-19(26-16)20-13-5-6-23(9-13)27-14-3-4-14/h7-8,10,13-14,25H,3-6,9H2,1-2H3,(H,20,21,22)
InChIKeyXJSCNMDWHGKTKC-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.10
Rot. Bonds5

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

2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (PubChem CID 170787662) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
PubChem CID170787662
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NC4CCN(SC5CC5)C4)nc3n2)c(O)c1
InChIInChI=1S/C19H23N5OS2/c1-11-7-12(2)17(15(25)8-11)24-10-16-18(22-24)21-19(26-16)20-13-5-6-23(9-13)27-14-3-4-14/h7-8,10,13-14,25H,3-6,9H2,1-2H3,(H,20,21,22)
InChIKeyXJSCNMDWHGKTKC-UHFFFAOYSA-N
XLogP4.10
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
CID 174306904
methyl 3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidine-1-carboxylate
CID 170787726
cyclopropyl-[3-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]pyrrolidin-1-yl]methanone
CID 170787739
1-[4-[[2-(2-hydroxy-4,6-dimethylphenyl)pyrazolo[3,4-d][1,3]thiazol-5-yl]amino]piperidin-1-yl]propan-1-one
CID 170787756
5-methoxy-3-methyl-2-[5-[(1-methylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol
CID 170787755
2-[5-[[(3S,4S)-4-fluorooxolan-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
CID 170787742
2-[5-[[(3S,4S)-4-fluoro-1-methylpyrrolidin-3-yl]methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
CID 170787745
4-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 79146325
2-(2-methoxy-4,6-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 176905785
N-[(3R)-1-methylpyrrolidin-3-yl]-[1,3]thiazolo[4,5-b]pyridin-2-amine
CID 167984914
3,5-dimethyl-2-(1,2,4-triazol-1-yl)phenol
CID 11805507
N-(1-cyclopropylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 47807742

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (CID 170787662) is 2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is Cc1cc(C)c(-n2cc3sc(NC4CCN(SC5CC5)C4)nc3n2)c(O)c1.
What is the InChIKey of 2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The InChIKey is XJSCNMDWHGKTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-11-7-12(2)17(15(25)8-11)24-10-16-18(22-24)21-19(26-16)20-13-5-6-23(9-13)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-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol has a molecular weight of 401.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-cyclopropylsulfanylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is sourced from PubChem (CID 170787662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).