4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C25H24BrN5O3 — CID 70218526

IUPAC4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1
InChIInChI=1S/C25H24BrN5O3/c1-34-18-4-2-3-16(11-18)20-10-9-17(12-28-20)19-13-29-31-23(27)21(26)22(30-24(19)31)14-5-7-15(8-6-14)25(32)33/h2-4,9-15H,5-8,27H2,1H3,(H,32,33)
InChIKeyKHJOHLLLJVFYKS-UHFFFAOYSA-N
MW522.40 g/mol
LogP5.17
Rot. Bonds5

About 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70218526) has the molecular formula C25H24BrN5O3 and a molecular weight of 522.40 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID70218526
Molecular FormulaC25H24BrN5O3
Molecular Weight522.40 g/mol
Exact Mass521.11
IUPAC Name4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1
InChIInChI=1S/C25H24BrN5O3/c1-34-18-4-2-3-16(11-18)20-10-9-17(12-28-20)19-13-29-31-23(27)21(26)22(30-24(19)31)14-5-7-15(8-6-14)25(32)33/h2-4,9-15H,5-8,27H2,1H3,(H,32,33)
InChIKeyKHJOHLLLJVFYKS-UHFFFAOYSA-N
XLogP5.17
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70218526) is 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is COc1cccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1.
What is the InChIKey of 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KHJOHLLLJVFYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O3/c1-34-18-4-2-3-16(11-18)20-10-9-17(12-28-20)19-13-29-31-23(27)21(26)22(30-24(19)31)14-5-7-15(8-6-14)25(32)33/h2-4,9-15H,5-8,27H2,1H3,(H,32,33).
What are the key properties of 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 522.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-[6-(3-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70218526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).