N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide

C26H27ClFN7O3S — CID 24754296

IUPACN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1-c1cnc2c(C(=O)N3CCC(N(C)C)C3)cnn2c1N
InChIInChI=1S/C26H27ClFN7O3S/c1-15-10-17(32-39(37,38)23-7-4-16(28)11-22(23)27)5-6-19(15)20-12-30-25-21(13-31-35(25)24(20)29)26(36)34-9-8-18(14-34)33(2)3/h4-7,10-13,18,32H,8-9,14,29H2,1-3H3
InChIKeyMZWFBKIIJZTJIL-UHFFFAOYSA-N
MW572.07 g/mol
LogP3.66
Rot. Bonds6

About N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide

N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide (PubChem CID 24754296) has the molecular formula C26H27ClFN7O3S and a molecular weight of 572.07 g/mol. Its IUPAC name is N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide
PubChem CID24754296
Molecular FormulaC26H27ClFN7O3S
Molecular Weight572.07 g/mol
Exact Mass571.16
IUPAC NameN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1-c1cnc2c(C(=O)N3CCC(N(C)C)C3)cnn2c1N
InChIInChI=1S/C26H27ClFN7O3S/c1-15-10-17(32-39(37,38)23-7-4-16(28)11-22(23)27)5-6-19(15)20-12-30-25-21(13-31-35(25)24(20)29)26(36)34-9-8-18(14-34)33(2)3/h4-7,10-13,18,32H,8-9,14,29H2,1-3H3
InChIKeyMZWFBKIIJZTJIL-UHFFFAOYSA-N
XLogP3.66
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.07
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-[1-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[3-[4-(diethylsulfamoyl)-2-methylphenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[3-[4-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 68357985
N-[3-[4-(dimethylsulfamoyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272114
N-[1-(4-methylphenyl)-3-[4-(methylsulfamoyl)phenyl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272324
N-[3-[1-[(6-chloro-3-pyridinyl)sulfinyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275617
N-[3-[1-(2,6-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275624
N-[3-[1-(2,4-dichlorophenyl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90275625
US10065963, Example 135
CID 129097465
1-[7-(2-Chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
CID 53377695
N-{7-(2-chloro-4-methylphenylamino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-ylsulfonyl}propionamide
CID 53377696

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide (CID 24754296) is N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1-c1cnc2c(C(=O)N3CCC(N(C)C)C3)cnn2c1N.
What is the InChIKey of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide?
The InChIKey is MZWFBKIIJZTJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O3S/c1-15-10-17(32-39(37,38)23-7-4-16(28)11-22(23)27)5-6-19(15)20-12-30-25-21(13-31-35(25)24(20)29)26(36)34-9-8-18(14-34)33(2)3/h4-7,10-13,18,32H,8-9,14,29H2,1-3H3.
What are the key properties of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide?
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide has a molecular weight of 572.07 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-methylphenyl]-2-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 24754296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).