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

C24H23BrClN5OS — CID 21065497

IUPAC1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C24H23BrClN5OS/c25-19-15-28-31-22(13-21(29-24(19)31)18-5-1-2-6-20(18)26)27-14-16-7-9-30(10-8-16)23(32)12-17-4-3-11-33-17/h1-6,11,13,15-16,27H,7-10,12,14H2
InChIKeyNXRCCLZOJSIIDA-UHFFFAOYSA-N
MW544.91 g/mol
LogP5.77
Rot. Bonds6

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

1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 21065497) has the molecular formula C24H23BrClN5OS and a molecular weight of 544.91 g/mol. Its IUPAC name is 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID21065497
Molecular FormulaC24H23BrClN5OS
Molecular Weight544.91 g/mol
Exact Mass543.05
IUPAC Name1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C24H23BrClN5OS/c25-19-15-28-31-22(13-21(29-24(19)31)18-5-1-2-6-20(18)26)27-14-16-7-9-30(10-8-16)23(32)12-17-4-3-11-33-17/h1-6,11,13,15-16,27H,7-10,12,14H2
InChIKeyNXRCCLZOJSIIDA-UHFFFAOYSA-N
XLogP5.77
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 21066278
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
3-bromo-5-(2-chlorophenyl)-N-[(1-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol
CID 58781329
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
3-bromo-5-(2-chlorophenyl)-N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066732
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59511659
methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
CID 21067367
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
ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 21067284
2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 21065641

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 21065497) is 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is NXRCCLZOJSIIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5OS/c25-19-15-28-31-22(13-21(29-24(19)31)18-5-1-2-6-20(18)26)27-14-16-7-9-30(10-8-16)23(32)12-17-4-3-11-33-17/h1-6,11,13,15-16,27H,7-10,12,14H2.
What are the key properties of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 544.91 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 21065497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).