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

C28H28N6O2 — CID 58173322

IUPAC2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCn1ccc(-c2c(C3CCC(CC(=O)O)CC3)nc3c(-c4ccc5ccccc5c4)cnn3c2N)n1
InChIInChI=1S/C28H28N6O2/c1-33-13-12-23(32-33)25-26(19-8-6-17(7-9-19)14-24(35)36)31-28-22(16-30-34(28)27(25)29)21-11-10-18-4-2-3-5-20(18)15-21/h2-5,10-13,15-17,19H,6-9,14,29H2,1H3,(H,35,36)
InChIKeyXNIIQAHIEYYGNB-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.28
Rot. Bonds5

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

2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 58173322) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID58173322
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCn1ccc(-c2c(C3CCC(CC(=O)O)CC3)nc3c(-c4ccc5ccccc5c4)cnn3c2N)n1
InChIInChI=1S/C28H28N6O2/c1-33-13-12-23(32-33)25-26(19-8-6-17(7-9-19)14-24(35)36)31-28-22(16-30-34(28)27(25)29)21-11-10-18-4-2-3-5-20(18)15-21/h2-5,10-13,15-17,19H,6-9,14,29H2,1H3,(H,35,36)
InChIKeyXNIIQAHIEYYGNB-UHFFFAOYSA-N
XLogP5.28
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 58173322) is 2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is Cn1ccc(-c2c(C3CCC(CC(=O)O)CC3)nc3c(-c4ccc5ccccc5c4)cnn3c2N)n1.
What is the InChIKey of 2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is XNIIQAHIEYYGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-33-13-12-23(32-33)25-26(19-8-6-17(7-9-19)14-24(35)36)31-28-22(16-30-34(28)27(25)29)21-11-10-18-4-2-3-5-20(18)15-21/h2-5,10-13,15-17,19H,6-9,14,29H2,1H3,(H,35,36).
What are the key properties of 2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-amino-6-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 480.57 g/mol, XLogP of 5.28, 5 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-(1-methylpyrazol-3-yl)-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 58173322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).