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

C21H27BrN6O2 — CID 59023335

IUPACtert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)c1
InChIInChI=1S/C21H27BrN6O2/c1-21(2,3)30-20(29)27-8-5-6-14(12-27)17-16(22)18(23)28-19(25-17)15(10-24-28)13-7-9-26(4)11-13/h7,9-11,14H,5-6,8,12,23H2,1-4H3
InChIKeyCLGZNRZSPZPFKJ-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.19
Rot. Bonds2

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

tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 59023335) has the molecular formula C21H27BrN6O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID59023335
Molecular FormulaC21H27BrN6O2
Molecular Weight475.39 g/mol
Exact Mass474.14
IUPAC Nametert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)c1
InChIInChI=1S/C21H27BrN6O2/c1-21(2,3)30-20(29)27-8-5-6-14(12-27)17-16(22)18(23)28-19(25-17)15(10-24-28)13-7-9-26(4)11-13/h7,9-11,14H,5-6,8,12,23H2,1-4H3
InChIKeyCLGZNRZSPZPFKJ-UHFFFAOYSA-N
XLogP4.19
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 59023335) is tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)c1.
What is the InChIKey of tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is CLGZNRZSPZPFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O2/c1-21(2,3)30-20(29)27-8-5-6-14(12-27)17-16(22)18(23)28-19(25-17)15(10-24-28)13-7-9-26(4)11-13/h7,9-11,14H,5-6,8,12,23H2,1-4H3.
What are the key properties of tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 475.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59023335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).