4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

C18H21ClN6O3S — CID 58938429

IUPAC4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(O[C@@H]3CCNC3)nc3c(Cl)cnn23)cc1
InChIInChI=1S/C18H21ClN6O3S/c1-24(2)29(26,27)14-5-3-12(4-6-14)22-16-9-17(28-13-7-8-20-10-13)23-18-15(19)11-21-25(16)18/h3-6,9,11,13,20,22H,7-8,10H2,1-2H3/t13-/m1/s1
InChIKeyHVAQIHGDWHWGMS-CYBMUJFWSA-N
MW436.93 g/mol
LogP2.12
Rot. Bonds6

About 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 58938429) has the molecular formula C18H21ClN6O3S and a molecular weight of 436.93 g/mol. Its IUPAC name is 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID58938429
Molecular FormulaC18H21ClN6O3S
Molecular Weight436.93 g/mol
Exact Mass436.11
IUPAC Name4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(O[C@@H]3CCNC3)nc3c(Cl)cnn23)cc1
InChIInChI=1S/C18H21ClN6O3S/c1-24(2)29(26,27)14-5-3-12(4-6-14)22-16-9-17(28-13-7-8-20-10-13)23-18-15(19)11-21-25(16)18/h3-6,9,11,13,20,22H,7-8,10H2,1-2H3/t13-/m1/s1
InChIKeyHVAQIHGDWHWGMS-CYBMUJFWSA-N
XLogP2.12
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 58938429) is 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2cc(O[C@@H]3CCNC3)nc3c(Cl)cnn23)cc1.
What is the InChIKey of 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HVAQIHGDWHWGMS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN6O3S/c1-24(2)29(26,27)14-5-3-12(4-6-14)22-16-9-17(28-13-7-8-20-10-13)23-18-15(19)11-21-25(16)18/h3-6,9,11,13,20,22H,7-8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 436.93 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58938429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).