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

C26H24BrCl2N5O — CID 21065372

IUPAC1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H24BrCl2N5O/c27-21-15-31-34-24(13-23(32-26(21)34)20-8-1-2-9-22(20)29)30-14-18-6-4-10-33(16-18)25(35)12-17-5-3-7-19(28)11-17/h1-3,5,7-9,11,13,15,18,30H,4,6,10,12,14,16H2
InChIKeyZKLGJPXONPJQFF-UHFFFAOYSA-N
MW573.32 g/mol
LogP6.36
Rot. Bonds6

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

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 21065372) has the molecular formula C26H24BrCl2N5O and a molecular weight of 573.32 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID21065372
Molecular FormulaC26H24BrCl2N5O
Molecular Weight573.32 g/mol
Exact Mass571.05
IUPAC Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H24BrCl2N5O/c27-21-15-31-34-24(13-23(32-26(21)34)20-8-1-2-9-22(20)29)30-14-18-6-4-10-33(16-18)25(35)12-17-5-3-7-19(28)11-17/h1-3,5,7-9,11,13,15,18,30H,4,6,10,12,14,16H2
InChIKeyZKLGJPXONPJQFF-UHFFFAOYSA-N
XLogP6.36
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.32
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone (CID 21065372) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone is O=C(Cc1cccc(Cl)c1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is ZKLGJPXONPJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrCl2N5O/c27-21-15-31-34-24(13-23(32-26(21)34)20-8-1-2-9-22(20)29)30-14-18-6-4-10-33(16-18)25(35)12-17-5-3-7-19(28)11-17/h1-3,5,7-9,11,13,15,18,30H,4,6,10,12,14,16H2.
What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 573.32 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 21065372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).