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

C27H27BrClN5O2 — CID 21067318

IUPACmethyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)cc1
InChIInChI=1S/C27H27BrClN5O2/c1-36-27(35)20-10-8-18(9-11-20)16-33-12-4-5-19(17-33)14-30-25-13-24(21-6-2-3-7-23(21)29)32-26-22(28)15-31-34(25)26/h2-3,6-11,13,15,19,30H,4-5,12,14,16-17H2,1H3
InChIKeyYERISHGDWGSWDN-UHFFFAOYSA-N
MW568.90 g/mol
LogP5.92
Rot. Bonds7

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

methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 21067318) has the molecular formula C27H27BrClN5O2 and a molecular weight of 568.90 g/mol. Its IUPAC name is methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
PubChem CID21067318
Molecular FormulaC27H27BrClN5O2
Molecular Weight568.90 g/mol
Exact Mass567.10
IUPAC Namemethyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)cc1
InChIInChI=1S/C27H27BrClN5O2/c1-36-27(35)20-10-8-18(9-11-20)16-33-12-4-5-19(17-33)14-30-25-13-24(21-6-2-3-7-23(21)29)32-26-22(28)15-31-34(25)26/h2-3,6-11,13,15,19,30H,4-5,12,14,16-17H2,1H3
InChIKeyYERISHGDWGSWDN-UHFFFAOYSA-N
XLogP5.92
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.90
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
CID 21065784
2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
[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
4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol
CID 142870457
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441924
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871502
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
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70877246
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
3-bromo-5-(2-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143440489
[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 21066293

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate (CID 21067318) is methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)cc1.
What is the InChIKey of methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is YERISHGDWGSWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN5O2/c1-36-27(35)20-10-8-18(9-11-20)16-33-12-4-5-19(17-33)14-30-25-13-24(21-6-2-3-7-23(21)29)32-26-22(28)15-31-34(25)26/h2-3,6-11,13,15,19,30H,4-5,12,14,16-17H2,1H3.
What are the key properties of methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 568.90 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 21067318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).