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

C26H21BrClN5O2 — CID 21067253

IUPAC1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C26H21BrClN5O2/c27-19-15-29-33-24(14-21(31-25(19)33)18-6-2-3-7-20(18)28)30-17-9-11-32(12-10-17)26(34)23-13-16-5-1-4-8-22(16)35-23/h1-8,13-15,17,30H,9-12H2
InChIKeyZZEKCJYZQRXLBA-UHFFFAOYSA-N
MW550.84 g/mol
LogP6.28
Rot. Bonds4

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

1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone (PubChem CID 21067253) has the molecular formula C26H21BrClN5O2 and a molecular weight of 550.84 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone
PubChem CID21067253
Molecular FormulaC26H21BrClN5O2
Molecular Weight550.84 g/mol
Exact Mass549.06
IUPAC Name1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2o1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C26H21BrClN5O2/c27-19-15-29-33-24(14-21(31-25(19)33)18-6-2-3-7-20(18)28)30-17-9-11-32(12-10-17)26(34)23-13-16-5-1-4-8-22(16)35-23/h1-8,13-15,17,30H,9-12H2
InChIKeyZZEKCJYZQRXLBA-UHFFFAOYSA-N
XLogP6.28
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.84
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone (CID 21067253) is 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone is O=C(c1cc2ccccc2o1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone?
The InChIKey is ZZEKCJYZQRXLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClN5O2/c27-19-15-29-33-24(14-21(31-25(19)33)18-6-2-3-7-20(18)28)30-17-9-11-32(12-10-17)26(34)23-13-16-5-1-4-8-22(16)35-23/h1-8,13-15,17,30H,9-12H2.
What are the key properties of 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone?
1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone has a molecular weight of 550.84 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 21067253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).