2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C26H26BrN5O3 — CID 91334324

IUPAC2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(CC(=O)O)CC5)nc34)cn2)cc1
InChIInChI=1S/C26H26BrN5O3/c1-35-19-9-6-16(7-10-19)21-11-8-18(13-29-21)20-14-30-32-25(28)23(27)24(31-26(20)32)17-4-2-15(3-5-17)12-22(33)34/h6-11,13-15,17H,2-5,12,28H2,1H3,(H,33,34)
InChIKeyYMYFKAFNBDVEGW-UHFFFAOYSA-N
MW536.43 g/mol
LogP5.56
Rot. Bonds6

About 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 91334324) has the molecular formula C26H26BrN5O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID91334324
Molecular FormulaC26H26BrN5O3
Molecular Weight536.43 g/mol
Exact Mass535.12
IUPAC Name2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(CC(=O)O)CC5)nc34)cn2)cc1
InChIInChI=1S/C26H26BrN5O3/c1-35-19-9-6-16(7-10-19)21-11-8-18(13-29-21)20-14-30-32-25(28)23(27)24(31-26(20)32)17-4-2-15(3-5-17)12-22(33)34/h6-11,13-15,17H,2-5,12,28H2,1H3,(H,33,34)
InChIKeyYMYFKAFNBDVEGW-UHFFFAOYSA-N
XLogP5.56
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid with MolForge

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Related Compounds

4-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid
CID 15958080
2-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329459
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
3-Bromo-7-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 4775099
5-[1-(Tert-butoxycarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 3240935
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
2-(4-Methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754802
4-((8-(4-Methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino)benzoic acid
CID 44555004
5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186181
(3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 118129999
[5-(4-Methoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-(2-pyridin-4-yl-ethyl)-amine
CID 649273
6-(4-Methoxyphenyl)-5-methyl-3-(2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-ylamine
CID 1481774

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 91334324) is 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(CC(=O)O)CC5)nc34)cn2)cc1.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is YMYFKAFNBDVEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O3/c1-35-19-9-6-16(7-10-19)21-11-8-18(13-29-21)20-14-30-32-25(28)23(27)24(31-26(20)32)17-4-2-15(3-5-17)12-22(33)34/h6-11,13-15,17H,2-5,12,28H2,1H3,(H,33,34).
What are the key properties of 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 536.43 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 91334324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).