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

C22H23BrClN5O3 — CID 21067367

IUPACmethyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C22H23BrClN5O3/c1-32-21(31)7-6-20(30)28-10-8-14(9-11-28)26-19-12-18(15-4-2-3-5-17(15)24)27-22-16(23)13-25-29(19)22/h2-5,12-14,26H,6-11H2,1H3
InChIKeyWOQSJDTVQWKZCT-UHFFFAOYSA-N
MW520.82 g/mol
LogP4.17
Rot. Bonds6

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

methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate (PubChem CID 21067367) has the molecular formula C22H23BrClN5O3 and a molecular weight of 520.82 g/mol. Its IUPAC name is methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
PubChem CID21067367
Molecular FormulaC22H23BrClN5O3
Molecular Weight520.82 g/mol
Exact Mass519.07
IUPAC Namemethyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C22H23BrClN5O3/c1-32-21(31)7-6-20(30)28-10-8-14(9-11-28)26-19-12-18(15-4-2-3-5-17(15)24)27-22-16(23)13-25-29(19)22/h2-5,12-14,26H,6-11H2,1H3
InChIKeyWOQSJDTVQWKZCT-UHFFFAOYSA-N
XLogP4.17
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 21065443
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205395
[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]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 21066230
methyl 3-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 58781234
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(3-methylidene-1,2-dihydroinden-1-yl)methanone
CID 90045967
1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone
CID 21067253
2-aminosulfanyl-1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 143090387
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 21066212
CID 89055292
CID 89055292
1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone
CID 136593962
3-bromo-5-(2-chlorophenyl)-N-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066771

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate (CID 21067367) is methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is WOQSJDTVQWKZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN5O3/c1-32-21(31)7-6-20(30)28-10-8-14(9-11-28)26-19-12-18(15-4-2-3-5-17(15)24)27-22-16(23)13-25-29(19)22/h2-5,12-14,26H,6-11H2,1H3.
What are the key properties of methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate?
methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 520.82 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 21067367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).