ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate

C25H29BrClN5O2 — CID 21067284

IUPACethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C25H29BrClN5O2/c1-2-34-25(33)19-11-17(19)15-31-9-7-16(8-10-31)13-28-23-12-22(18-5-3-4-6-21(18)27)30-24-20(26)14-29-32(23)24/h3-6,12,14,16-17,19,28H,2,7-11,13,15H2,1H3
InChIKeyVJDWAPXFQCWTEN-UHFFFAOYSA-N
MW546.90 g/mol
LogP5.14
Rot. Bonds8

About ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate

ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 21067284) has the molecular formula C25H29BrClN5O2 and a molecular weight of 546.90 g/mol. Its IUPAC name is ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID21067284
Molecular FormulaC25H29BrClN5O2
Molecular Weight546.90 g/mol
Exact Mass545.12
IUPAC Nameethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C25H29BrClN5O2/c1-2-34-25(33)19-11-17(19)15-31-9-7-16(8-10-31)13-28-23-12-22(18-5-3-4-6-21(18)27)30-24-20(26)14-29-32(23)24/h3-6,12,14,16-17,19,28H,2,7-11,13,15H2,1H3
InChIKeyVJDWAPXFQCWTEN-UHFFFAOYSA-N
XLogP5.14
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol
CID 58781329
3-bromo-5-(2-chlorophenyl)-N-[(1-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 21066270
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 21066278
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 21066293
1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 21065497
3-bromo-5-(2-chlorophenyl)-N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066732
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 21067318
methyl 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-2,3-dihydrothiophene-2-carboxylate
CID 71222135
3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate (CID 21067284) is ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1CN1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is VJDWAPXFQCWTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrClN5O2/c1-2-34-25(33)19-11-17(19)15-31-9-7-16(8-10-31)13-28-23-12-22(18-5-3-4-6-21(18)27)30-24-20(26)14-29-32(23)24/h3-6,12,14,16-17,19,28H,2,7-11,13,15H2,1H3.
What are the key properties of ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate?
ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 546.90 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 21067284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).