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

C28H32N6O6S — CID 56848899

IUPAC4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
SMILESCOCCOC1(C(=O)NO)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C28H32N6O6S/c1-39-14-15-40-28(27(35)33-36)12-10-19(11-13-28)23-24(41(2,37)38)25(29)34-26(32-23)21(17-31-34)20-8-9-22(30-16-20)18-6-4-3-5-7-18/h3-9,16-17,19,36H,10-15,29H2,1-2H3,(H,33,35)
InChIKeyCZMLAYOFHOOBMT-UHFFFAOYSA-N
MW580.67 g/mol
LogP3.01
Rot. Bonds9

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

4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide (PubChem CID 56848899) has the molecular formula C28H32N6O6S and a molecular weight of 580.67 g/mol. Its IUPAC name is 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
PubChem CID56848899
Molecular FormulaC28H32N6O6S
Molecular Weight580.67 g/mol
Exact Mass580.21
IUPAC Name4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
SMILESCOCCOC1(C(=O)NO)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C28H32N6O6S/c1-39-14-15-40-28(27(35)33-36)12-10-19(11-13-28)23-24(41(2,37)38)25(29)34-26(32-23)21(17-31-34)20-8-9-22(30-16-20)18-6-4-3-5-7-18/h3-9,16-17,19,36H,10-15,29H2,1-2H3,(H,33,35)
InChIKeyCZMLAYOFHOOBMT-UHFFFAOYSA-N
XLogP3.01
TPSA171.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The IUPAC name of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide (CID 56848899) is 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide is COCCOC1(C(=O)NO)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]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The InChIKey is CZMLAYOFHOOBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6S/c1-39-14-15-40-28(27(35)33-36)12-10-19(11-13-28)23-24(41(2,37)38)25(29)34-26(32-23)21(17-31-34)20-8-9-22(30-16-20)18-6-4-3-5-7-18/h3-9,16-17,19,36H,10-15,29H2,1-2H3,(H,33,35).
What are the key properties of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide has a molecular weight of 580.67 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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]-N-hydroxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide is sourced from PubChem (CID 56848899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).