4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

C28H31N5O6S — CID 56849128

IUPAC4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C28H31N5O6S/c1-38-14-15-39-28(27(34)35)12-10-19(11-13-28)23-24(40(2,36)37)25(29)33-26(32-23)21(17-31-33)20-8-9-22(30-16-20)18-6-4-3-5-7-18/h3-9,16-17,19H,10-15,29H2,1-2H3,(H,34,35)
InChIKeyJRJBVVFSJXUZLC-UHFFFAOYSA-N
MW565.65 g/mol
LogP3.59
Rot. Bonds9

About 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid

4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (PubChem CID 56849128) has the molecular formula C28H31N5O6S and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
PubChem CID56849128
Molecular FormulaC28H31N5O6S
Molecular Weight565.65 g/mol
Exact Mass565.20
IUPAC Name4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid
SMILESCOCCOC1(C(=O)O)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C28H31N5O6S/c1-38-14-15-39-28(27(34)35)12-10-19(11-13-28)23-24(40(2,36)37)25(29)33-26(32-23)21(17-31-33)20-8-9-22(30-16-20)18-6-4-3-5-7-18/h3-9,16-17,19H,10-15,29H2,1-2H3,(H,34,35)
InChIKeyJRJBVVFSJXUZLC-UHFFFAOYSA-N
XLogP3.59
TPSA159.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid (CID 56849128) is 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is COCCOC1(C(=O)O)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CC1.
What is the InChIKey of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is JRJBVVFSJXUZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6S/c1-38-14-15-39-28(27(34)35)12-10-19(11-13-28)23-24(40(2,36)37)25(29)33-26(32-23)21(17-31-33)20-8-9-22(30-16-20)18-6-4-3-5-7-18/h3-9,16-17,19H,10-15,29H2,1-2H3,(H,34,35).
What are the key properties of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid?
4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 565.65 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56849128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).