3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

C26H26BrClN6O2 — CID 21065999

IUPAC3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H26BrClN6O2/c1-36-23-11-5-4-10-21(23)32-26(35)33-12-6-7-17(16-33)14-29-24-13-22(18-8-2-3-9-20(18)28)31-25-19(27)15-30-34(24)25/h2-5,8-11,13,15,17,29H,6-7,12,14,16H2,1H3,(H,32,35)
InChIKeyBOTIUCJGASCNOZ-UHFFFAOYSA-N
MW569.89 g/mol
LogP6.18
Rot. Bonds6

About 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 21065999) has the molecular formula C26H26BrClN6O2 and a molecular weight of 569.89 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
PubChem CID21065999
Molecular FormulaC26H26BrClN6O2
Molecular Weight569.89 g/mol
Exact Mass568.10
IUPAC Name3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H26BrClN6O2/c1-36-23-11-5-4-10-21(23)32-26(35)33-12-6-7-17(16-33)14-29-24-13-22(18-8-2-3-9-20(18)28)31-25-19(27)15-30-34(24)25/h2-5,8-11,13,15,17,29H,6-7,12,14,16H2,1H3,(H,32,35)
InChIKeyBOTIUCJGASCNOZ-UHFFFAOYSA-N
XLogP6.18
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 21067318
3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
CID 142870675
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 143090578
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
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone
CID 163938963
[5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 21066397
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066711
3-bromo-5-(2-chlorophenyl)-N-[(1-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide (CID 21065999) is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide is COc1ccccc1NC(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
The InChIKey is BOTIUCJGASCNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN6O2/c1-36-23-11-5-4-10-21(23)32-26(35)33-12-6-7-17(16-33)14-29-24-13-22(18-8-2-3-9-20(18)28)31-25-19(27)15-30-34(24)25/h2-5,8-11,13,15,17,29H,6-7,12,14,16H2,1H3,(H,32,35).
What are the key properties of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide?
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 569.89 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 21065999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).