ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

C19H23BrN6O2 — CID 58173388

IUPACethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CN1
InChIInChI=1S/C19H23BrN6O2/c1-3-28-19(27)14-5-4-11(8-22-14)16-15(20)17(21)26-18(24-16)13(9-23-26)12-6-7-25(2)10-12/h6-7,9-11,14,22H,3-5,8,21H2,1-2H3
InChIKeyAIRWXUCAQJFMQT-UHFFFAOYSA-N
MW447.34 g/mol
LogP2.48
Rot. Bonds4

About ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (PubChem CID 58173388) has the molecular formula C19H23BrN6O2 and a molecular weight of 447.34 g/mol. Its IUPAC name is ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
PubChem CID58173388
Molecular FormulaC19H23BrN6O2
Molecular Weight447.34 g/mol
Exact Mass446.11
IUPAC Nameethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CN1
InChIInChI=1S/C19H23BrN6O2/c1-3-28-19(27)14-5-4-11(8-22-14)16-15(20)17(21)26-18(24-16)13(9-23-26)12-6-7-25(2)10-12/h6-7,9-11,14,22H,3-5,8,21H2,1-2H3
InChIKeyAIRWXUCAQJFMQT-UHFFFAOYSA-N
XLogP2.48
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The IUPAC name of ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (CID 58173388) is ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is CCOC(=O)C1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CN1.
What is the InChIKey of ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The InChIKey is AIRWXUCAQJFMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O2/c1-3-28-19(27)14-5-4-11(8-22-14)16-15(20)17(21)26-18(24-16)13(9-23-26)12-6-7-25(2)10-12/h6-7,9-11,14,22H,3-5,8,21H2,1-2H3.
What are the key properties of ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate has a molecular weight of 447.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is sourced from PubChem (CID 58173388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).