2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one

C27H21BrClN5O3 — CID 21065643

IUPAC2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C27H21BrClN5O3/c28-19-15-30-34-25(13-21(32-26(19)34)17-5-1-3-7-20(17)29)31-16-9-11-33(12-10-16)27(36)24-14-22(35)18-6-2-4-8-23(18)37-24/h1-8,13-16,31H,9-12H2
InChIKeyXAXOWDPGNGCEQC-UHFFFAOYSA-N
MW578.85 g/mol
LogP5.64
Rot. Bonds4

About 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one

2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one (PubChem CID 21065643) has the molecular formula C27H21BrClN5O3 and a molecular weight of 578.85 g/mol. Its IUPAC name is 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one
PubChem CID21065643
Molecular FormulaC27H21BrClN5O3
Molecular Weight578.85 g/mol
Exact Mass577.05
IUPAC Name2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C27H21BrClN5O3/c28-19-15-30-34-25(13-21(32-26(19)34)17-5-1-3-7-20(17)29)31-16-9-11-33(12-10-16)27(36)24-14-22(35)18-6-2-4-8-23(18)37-24/h1-8,13-16,31H,9-12H2
InChIKeyXAXOWDPGNGCEQC-UHFFFAOYSA-N
XLogP5.64
TPSA92.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone
CID 21067253
[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 89234663
[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
2-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]bicyclo[5.1.0]octane-8-carbonyl]chromen-4-one
CID 142871196
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 21066230
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 21066212
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205395
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
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 21066270
[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
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one (CID 21065643) is 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one?
The InChIKey is XAXOWDPGNGCEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClN5O3/c28-19-15-30-34-25(13-21(32-26(19)34)17-5-1-3-7-20(17)29)31-16-9-11-33(12-10-16)27(36)24-14-22(35)18-6-2-4-8-23(18)37-24/h1-8,13-16,31H,9-12H2.
What are the key properties of 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one?
2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one has a molecular weight of 578.85 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 21065643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).