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

C22H27BrN6O2 — CID 71200440

IUPACtert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C22H27BrN6O2/c1-13-7-8-14(10-25-13)16-11-26-29-19(24)17(23)18(27-20(16)29)15-6-5-9-28(12-15)21(30)31-22(2,3)4/h7-8,10-11,15H,5-6,9,12,24H2,1-4H3
InChIKeyVBAOMEMSGUGWSM-UHFFFAOYSA-N
MW487.40 g/mol
LogP4.56
Rot. Bonds2

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

tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 71200440) has the molecular formula C22H27BrN6O2 and a molecular weight of 487.40 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID71200440
Molecular FormulaC22H27BrN6O2
Molecular Weight487.40 g/mol
Exact Mass486.14
IUPAC Nametert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C22H27BrN6O2/c1-13-7-8-14(10-25-13)16-11-26-29-19(24)17(23)18(27-20(16)29)15-6-5-9-28(12-15)21(30)31-22(2,3)4/h7-8,10-11,15H,5-6,9,12,24H2,1-4H3
InChIKeyVBAOMEMSGUGWSM-UHFFFAOYSA-N
XLogP4.56
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 54.56
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-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 71200440) is tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cc1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is VBAOMEMSGUGWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O2/c1-13-7-8-14(10-25-13)16-11-26-29-19(24)17(23)18(27-20(16)29)15-6-5-9-28(12-15)21(30)31-22(2,3)4/h7-8,10-11,15H,5-6,9,12,24H2,1-4H3.
What are the key properties of tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 487.40 g/mol, XLogP of 4.56, 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-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71200440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).