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

C29H27N5O2 — CID 70217008

IUPAC2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C29H27N5O2/c30-28-26(19-6-2-1-3-7-19)27(20-12-10-18(11-13-20)14-25(35)36)33-29-23(17-32-34(28)29)22-15-21-8-4-5-9-24(21)31-16-22/h1-9,15-18,20H,10-14,30H2,(H,35,36)
InChIKeyXJSNRIRKAVLIOT-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.94
Rot. Bonds5

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

2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (PubChem CID 70217008) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
PubChem CID70217008
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid
SMILESNc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C29H27N5O2/c30-28-26(19-6-2-1-3-7-19)27(20-12-10-18(11-13-20)14-25(35)36)33-29-23(17-32-34(28)29)22-15-21-8-4-5-9-24(21)31-16-22/h1-9,15-18,20H,10-14,30H2,(H,35,36)
InChIKeyXJSNRIRKAVLIOT-UHFFFAOYSA-N
XLogP5.94
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid (CID 70217008) is 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is Nc1c(-c2ccccc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
The InChIKey is XJSNRIRKAVLIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-28-26(19-6-2-1-3-7-19)27(20-12-10-18(11-13-20)14-25(35)36)33-29-23(17-32-34(28)29)22-15-21-8-4-5-9-24(21)31-16-22/h1-9,15-18,20H,10-14,30H2,(H,35,36).
What are the key properties of 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid?
2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid has a molecular weight of 477.57 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-6-phenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 70217008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).