methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate

C26H27BrN6O2 — CID 21067317

IUPACmethyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)cc1
InChIInChI=1S/C26H27BrN6O2/c1-35-26(34)20-8-6-18(7-9-20)16-32-11-3-5-21(17-32)23-12-24(29-14-19-4-2-10-28-13-19)33-25(31-23)22(27)15-30-33/h2,4,6-10,12-13,15,21,29H,3,5,11,14,16-17H2,1H3
InChIKeySMVHMPQQDBCLJR-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.67
Rot. Bonds7

About methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate (PubChem CID 21067317) has the molecular formula C26H27BrN6O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate
PubChem CID21067317
Molecular FormulaC26H27BrN6O2
Molecular Weight535.45 g/mol
Exact Mass534.14
IUPAC Namemethyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)cc1
InChIInChI=1S/C26H27BrN6O2/c1-35-26(34)20-8-6-18(7-9-20)16-32-11-3-5-21(17-32)23-12-24(29-14-19-4-2-10-28-13-19)33-25(31-23)22(27)15-30-33/h2,4,6-10,12-13,15,21,29H,3,5,11,14,16-17H2,1H3
InChIKeySMVHMPQQDBCLJR-UHFFFAOYSA-N
XLogP4.67
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate (CID 21067317) is methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)cc1.
What is the InChIKey of methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate?
The InChIKey is SMVHMPQQDBCLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN6O2/c1-35-26(34)20-8-6-18(7-9-20)16-32-11-3-5-21(17-32)23-12-24(29-14-19-4-2-10-28-13-19)33-25(31-23)22(27)15-30-33/h2,4,6-10,12-13,15,21,29H,3,5,11,14,16-17H2,1H3.
What are the key properties of methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate has a molecular weight of 535.45 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 21067317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).