benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C25H23BrN6O4 — CID 10099080

IUPACbenzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESO=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(Br)cnn12)Oc1cccnc1
InChIInChI=1S/C25H23BrN6O4/c26-20-14-28-32-22(30-24(33)36-19-9-4-10-27-13-19)12-21(29-23(20)32)18-8-5-11-31(15-18)25(34)35-16-17-6-2-1-3-7-17/h1-4,6-7,9-10,12-14,18H,5,8,11,15-16H2,(H,30,33)
InChIKeyDHYDMRHYKDGZSW-UHFFFAOYSA-N
MW551.40 g/mol
LogP5.01
Rot. Bonds5

About benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 10099080) has the molecular formula C25H23BrN6O4 and a molecular weight of 551.40 g/mol. Its IUPAC name is benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID10099080
Molecular FormulaC25H23BrN6O4
Molecular Weight551.40 g/mol
Exact Mass550.10
IUPAC Namebenzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESO=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(Br)cnn12)Oc1cccnc1
InChIInChI=1S/C25H23BrN6O4/c26-20-14-28-32-22(30-24(33)36-19-9-4-10-27-13-19)12-21(29-23(20)32)18-8-5-11-31(15-18)25(34)35-16-17-6-2-1-3-7-17/h1-4,6-7,9-10,12-14,18H,5,8,11,15-16H2,(H,30,33)
InChIKeyDHYDMRHYKDGZSW-UHFFFAOYSA-N
XLogP5.01
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]acetamide
CID 25138078
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]-2-(morpholin-4-yl)acetamide
CID 25138081
methyl N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]carbamate
CID 25138083
ethyl N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]carbamate
CID 25138084
5-[5-Amino-2-[(5-methoxy-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821338
3-bromo-5-(2-chlorophenyl)-N-((pyridin-3-yloxy)methyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444385
3-bromo-5-(2-fluorophenyl)-N-((pyridin-3-yloxy)methyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444387
3-bromo-5-phenyl-N-((pyridin-3-yloxy)methyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444388
4-{4-[8-(2-Methoxy-pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 59612351
6-(5-methoxypyridin-3-yl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71526616
Methyl 4-[1-(4-methoxyphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidine-1-carboxylate
CID 90272360
2-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 46942587

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 10099080) is benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is O=C(Nc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)nc2c(Br)cnn12)Oc1cccnc1.
What is the InChIKey of benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is DHYDMRHYKDGZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O4/c26-20-14-28-32-22(30-24(33)36-19-9-4-10-27-13-19)12-21(29-23(20)32)18-8-5-11-31(15-18)25(34)35-16-17-6-2-1-3-7-17/h1-4,6-7,9-10,12-14,18H,5,8,11,15-16H2,(H,30,33).
What are the key properties of benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 551.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10099080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).