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

C18H21BrN6O2 — CID 58173515

IUPACmethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CN1
InChIInChI=1S/C18H21BrN6O2/c1-24-6-5-11(9-24)12-8-22-25-16(20)14(19)15(23-17(12)25)10-3-4-13(21-7-10)18(26)27-2/h5-6,8-10,13,21H,3-4,7,20H2,1-2H3
InChIKeyQIEKEGVPFUVORA-UHFFFAOYSA-N
MW433.31 g/mol
LogP2.09
Rot. Bonds3

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

methyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (PubChem CID 58173515) has the molecular formula C18H21BrN6O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is methyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
PubChem CID58173515
Molecular FormulaC18H21BrN6O2
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Namemethyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CN1
InChIInChI=1S/C18H21BrN6O2/c1-24-6-5-11(9-24)12-8-22-25-16(20)14(19)15(23-17(12)25)10-3-4-13(21-7-10)18(26)27-2/h5-6,8-10,13,21H,3-4,7,20H2,1-2H3
InChIKeyQIEKEGVPFUVORA-UHFFFAOYSA-N
XLogP2.09
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The IUPAC name of methyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (CID 58173515) is methyl 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 methyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The canonical SMILES for methyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is COC(=O)C1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CN1.
What is the InChIKey of methyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The InChIKey is QIEKEGVPFUVORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O2/c1-24-6-5-11(9-24)12-8-22-25-16(20)14(19)15(23-17(12)25)10-3-4-13(21-7-10)18(26)27-2/h5-6,8-10,13,21H,3-4,7,20H2,1-2H3.
What are the key properties of methyl 5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
methyl 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 433.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 58173515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).