benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C25H23BrN6O4 — CID 10370336

IUPACbenzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESO=C(Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)nc2c(Br)cnn12)Oc1cccnc1
InChIInChI=1S/C25H23BrN6O4/c26-20-15-28-32-22(30-24(33)36-19-7-4-10-27-14-19)13-21(29-23(20)32)18-8-11-31(12-9-18)25(34)35-16-17-5-2-1-3-6-17/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,30,33)
InChIKeyFQVDIBKIORIDLA-UHFFFAOYSA-N
MW551.40 g/mol
LogP5.01
Rot. Bonds5

About benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 10370336) has the molecular formula C25H23BrN6O4 and a molecular weight of 551.40 g/mol. Its IUPAC name is benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID10370336
Molecular FormulaC25H23BrN6O4
Molecular Weight551.40 g/mol
Exact Mass550.10
IUPAC Namebenzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESO=C(Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)nc2c(Br)cnn12)Oc1cccnc1
InChIInChI=1S/C25H23BrN6O4/c26-20-15-28-32-22(30-24(33)36-19-7-4-10-27-14-19)13-21(29-23(20)32)18-8-11-31(12-9-18)25(34)35-16-17-5-2-1-3-6-17/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,30,33)
InChIKeyFQVDIBKIORIDLA-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

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CID 156821338
CID 44444385
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CID 44444387
CID 44444387
CID 44444388
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CID 59612351
CID 59612351
CID 71526616
CID 71526616
CID 90272360
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CID 46942587

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 10370336) is benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is O=C(Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)nc2c(Br)cnn12)Oc1cccnc1.
What is the InChIKey of benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is FQVDIBKIORIDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O4/c26-20-15-28-32-22(30-24(33)36-19-7-4-10-27-14-19)13-21(29-23(20)32)18-8-11-31(12-9-18)25(34)35-16-17-5-2-1-3-6-17/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,30,33).
What are the key properties of benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
benzyl 4-[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 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10370336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).