methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate

C23H21BrClN5O4S2 — CID 58781234

IUPACmethyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C23H21BrClN5O4S2/c1-34-23(31)21-19(8-11-35-21)36(32,33)29-9-6-14(7-10-29)27-20-12-18(15-4-2-3-5-17(15)25)28-22-16(24)13-26-30(20)22/h2-5,8,11-14,27H,6-7,9-10H2,1H3
InChIKeyASODCHJQJPZGFS-UHFFFAOYSA-N
MW610.94 g/mol
LogP4.93
Rot. Bonds6

About methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 58781234) has the molecular formula C23H21BrClN5O4S2 and a molecular weight of 610.94 g/mol. Its IUPAC name is methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID58781234
Molecular FormulaC23H21BrClN5O4S2
Molecular Weight610.94 g/mol
Exact Mass608.99
IUPAC Namemethyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C23H21BrClN5O4S2/c1-34-23(31)21-19(8-11-35-21)36(32,33)29-9-6-14(7-10-29)27-20-12-18(15-4-2-3-5-17(15)25)28-22-16(24)13-26-30(20)22/h2-5,8,11-14,27H,6-7,9-10H2,1H3
InChIKeyASODCHJQJPZGFS-UHFFFAOYSA-N
XLogP4.93
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.94
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate
CID 21067350
3-bromo-5-(2-chlorophenyl)-N-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066771
3-bromo-5-(2-chlorophenyl)-N-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066895
methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
CID 21067367
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205395
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
3-bromo-5-(2-chlorophenyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066917
2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 21065641
3-bromo-5-(2-chlorophenyl)-N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066732
methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate
CID 71222135
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(2,3-dihydrofuran-2-yl)methanone
CID 71222106
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 21066278

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 58781234) is methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is ASODCHJQJPZGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O4S2/c1-34-23(31)21-19(8-11-35-21)36(32,33)29-9-6-14(7-10-29)27-20-12-18(15-4-2-3-5-17(15)25)28-22-16(24)13-26-30(20)22/h2-5,8,11-14,27H,6-7,9-10H2,1H3.
What are the key properties of methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 610.94 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 58781234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).