2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C27H27N7O2 — CID 70217011

IUPAC2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCn1cc(-c2c(C3CCC(CC(=O)O)CC3)nc3c(-c4cnc5ccccc5c4)cnn3c2N)cn1
InChIInChI=1S/C27H27N7O2/c1-33-15-20(13-30-33)24-25(17-8-6-16(7-9-17)10-23(35)36)32-27-21(14-31-34(27)26(24)28)19-11-18-4-2-3-5-22(18)29-12-19/h2-5,11-17H,6-10,28H2,1H3,(H,35,36)
InChIKeySEOZCTZBUUHJOZ-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.68
Rot. Bonds5

About 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 70217011) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID70217011
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCn1cc(-c2c(C3CCC(CC(=O)O)CC3)nc3c(-c4cnc5ccccc5c4)cnn3c2N)cn1
InChIInChI=1S/C27H27N7O2/c1-33-15-20(13-30-33)24-25(17-8-6-16(7-9-17)10-23(35)36)32-27-21(14-31-34(27)26(24)28)19-11-18-4-2-3-5-22(18)29-12-19/h2-5,11-17H,6-10,28H2,1H3,(H,35,36)
InChIKeySEOZCTZBUUHJOZ-UHFFFAOYSA-N
XLogP4.68
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 70217011) is 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is Cn1cc(-c2c(C3CCC(CC(=O)O)CC3)nc3c(-c4cnc5ccccc5c4)cnn3c2N)cn1.
What is the InChIKey of 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is SEOZCTZBUUHJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-33-15-20(13-30-33)24-25(17-8-6-16(7-9-17)10-23(35)36)32-27-21(14-31-34(27)26(24)28)19-11-18-4-2-3-5-22(18)29-12-19/h2-5,11-17H,6-10,28H2,1H3,(H,35,36).
What are the key properties of 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 481.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-(1-methylpyrazol-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 70217011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).