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

C26H31BrClN5O — CID 21065374

IUPAC1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H31BrClN5O/c27-21-16-30-33-24(14-23(31-26(21)33)20-10-4-5-11-22(20)28)29-15-19-9-6-12-32(17-19)25(34)13-18-7-2-1-3-8-18/h4-5,10-11,14,16,18-19,29H,1-3,6-9,12-13,15,17H2
InChIKeyGFRLMOJMUHPNDL-UHFFFAOYSA-N
MW544.93 g/mol
LogP6.43
Rot. Bonds6

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

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone (PubChem CID 21065374) has the molecular formula C26H31BrClN5O and a molecular weight of 544.93 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-cyclohexylethanone.

Molecular Properties

Compound Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone
PubChem CID21065374
Molecular FormulaC26H31BrClN5O
Molecular Weight544.93 g/mol
Exact Mass543.14
IUPAC Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H31BrClN5O/c27-21-16-30-33-24(14-23(31-26(21)33)20-10-4-5-11-22(20)28)29-15-19-9-6-12-32(17-19)25(34)13-18-7-2-1-3-8-18/h4-5,10-11,14,16,18-19,29H,1-3,6-9,12-13,15,17H2
InChIKeyGFRLMOJMUHPNDL-UHFFFAOYSA-N
XLogP6.43
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.93
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-((2-chlorobenzoyl)amino)-1-phenyl-N-(2-(1-(4-pyridinyl)-4-piperidinyl)ethyl)-1H-pyrazole-3-carboxamide
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N-[2-(4-Chlorophenyl)ethyl]-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
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3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 9909749
(3-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621510
3-bromo-5-(2-chlorophenyl)-N-cyclopropylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066955
3-bromo-5-(2-chlorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
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3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066962
[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 142450222
N-[2-[acetyl(pyrazolo[1,5-a]pyridin-5-yl)amino]-4-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
CID 162746580
N-[2-(2-chlorophenyl)ethyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168967
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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-cyclohexylethanone?
The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone (CID 21065374) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone.
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-cyclohexylethanone?
The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)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-cyclohexylethanone?
The InChIKey is GFRLMOJMUHPNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN5O/c27-21-16-30-33-24(14-23(31-26(21)33)20-10-4-5-11-22(20)28)29-15-19-9-6-12-32(17-19)25(34)13-18-7-2-1-3-8-18/h4-5,10-11,14,16,18-19,29H,1-3,6-9,12-13,15,17H2.
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-cyclohexylethanone?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclohexylethanone has a molecular weight of 544.93 g/mol, XLogP of 6.43, 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-cyclohexylethanone is sourced from PubChem (CID 21065374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).