1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide

C35H30ClN10O5S2+ — CID 142869950

IUPAC1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccccc2)nc2c(C3CC3)cnn12)c1cc[n+](OCC2CC2c2cnn3c(NS(=O)(=O)c4cccnc4)cc(Cl)nc23)cc1
InChIInChI=1S/C35H30ClN10O5S2/c36-31-17-33(43-53(49,50)26-7-4-12-37-18-26)46-35(41-31)29(20-39-46)27-15-24(27)21-51-44-13-10-25(11-14-44)52(47,48)42-32-16-30(23-5-2-1-3-6-23)40-34-28(22-8-9-22)19-38-45(32)34/h1-7,10-14,16-20,22,24,27,42-43H,8-9,15,21H2/q+1
InChIKeyCSKLZSNGCCJPFG-UHFFFAOYSA-N
MW770.28 g/mol
LogP4.49
Rot. Bonds12

About 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide

1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide (PubChem CID 142869950) has the molecular formula C35H30ClN10O5S2+ and a molecular weight of 770.28 g/mol. Its IUPAC name is 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide.

Molecular Properties

Compound Name1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide
PubChem CID142869950
Molecular FormulaC35H30ClN10O5S2+
Molecular Weight770.28 g/mol
Exact Mass769.15
IUPAC Name1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccccc2)nc2c(C3CC3)cnn12)c1cc[n+](OCC2CC2c2cnn3c(NS(=O)(=O)c4cccnc4)cc(Cl)nc23)cc1
InChIInChI=1S/C35H30ClN10O5S2/c36-31-17-33(43-53(49,50)26-7-4-12-37-18-26)46-35(41-31)29(20-39-46)27-15-24(27)21-51-44-13-10-25(11-14-44)52(47,48)42-32-16-30(23-5-2-1-3-6-23)40-34-28(22-8-9-22)19-38-45(32)34/h1-7,10-14,16-20,22,24,27,42-43H,8-9,15,21H2/q+1
InChIKeyCSKLZSNGCCJPFG-UHFFFAOYSA-N
XLogP4.49
TPSA178.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.28
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide with MolForge

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Related Compounds

3-[(4-chloropyrimidin-2-yl)methyl]-N,N-dimethylbenzenesulfonamide;4,5-dimethyl-2-pyridin-2-ylpyrazol-3-amine;3-[[4-[(4,5-dimethyl-2-pyridin-2-ylpyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 158179525
N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-sulfonamide;N-(3-cyclopentyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-sulfonamide
CID 159480710
N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-3-sulfonamide;N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-oxidopyridin-1-ium-4-sulfonamide;N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-sulfonamide;N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-4-sulfonamide
CID 159624094
3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-4-sulfonamide
CID 161080644

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide?
The IUPAC name of 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide (CID 142869950) is 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide.
What is the SMILES notation for 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide?
The canonical SMILES for 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide is O=S(=O)(Nc1cc(-c2ccccc2)nc2c(C3CC3)cnn12)c1cc[n+](OCC2CC2c2cnn3c(NS(=O)(=O)c4cccnc4)cc(Cl)nc23)cc1.
What is the InChIKey of 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide?
The InChIKey is CSKLZSNGCCJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN10O5S2/c36-31-17-33(43-53(49,50)26-7-4-12-37-18-26)46-35(41-31)29(20-39-46)27-15-24(27)21-51-44-13-10-25(11-14-44)52(47,48)42-32-16-30(23-5-2-1-3-6-23)40-34-28(22-8-9-22)19-38-45(32)34/h1-7,10-14,16-20,22,24,27,42-43H,8-9,15,21H2/q+1.
What are the key properties of 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide?
1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide has a molecular weight of 770.28 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-chloro-7-(pyridin-3-ylsulfonylamino)pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropyl]methoxy]-N-(3-cyclopropyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pyridin-1-ium-4-sulfonamide is sourced from PubChem (CID 142869950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).