3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide

C28H37BN6O5S — CID 66927292

IUPAC3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide
SMILESCC(=O)n1nc(C2CC2)cc1Nc1nc(-c2cccc(S(=O)(=O)NC(C)(C)C)c2)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H37BN6O5S/c1-17(36)35-23(15-22(33-35)18-12-13-18)31-25-21(29-39-27(5,6)28(7,8)40-29)16-30-24(32-25)19-10-9-11-20(14-19)41(37,38)34-26(2,3)4/h9-11,14-16,18,34H,12-13H2,1-8H3,(H,30,31,32)
InChIKeyMLZHVPITIZBLPD-UHFFFAOYSA-N
MW580.52 g/mol
LogP4.00
Rot. Bonds7

About 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide

3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide (PubChem CID 66927292) has the molecular formula C28H37BN6O5S and a molecular weight of 580.52 g/mol. Its IUPAC name is 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide
PubChem CID66927292
Molecular FormulaC28H37BN6O5S
Molecular Weight580.52 g/mol
Exact Mass580.26
IUPAC Name3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide
SMILESCC(=O)n1nc(C2CC2)cc1Nc1nc(-c2cccc(S(=O)(=O)NC(C)(C)C)c2)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H37BN6O5S/c1-17(36)35-23(15-22(33-35)18-12-13-18)31-25-21(29-39-27(5,6)28(7,8)40-29)16-30-24(32-25)19-10-9-11-20(14-19)41(37,38)34-26(2,3)4/h9-11,14-16,18,34H,12-13H2,1-8H3,(H,30,31,32)
InChIKeyMLZHVPITIZBLPD-UHFFFAOYSA-N
XLogP4.00
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide (CID 66927292) is 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide is CC(=O)n1nc(C2CC2)cc1Nc1nc(-c2cccc(S(=O)(=O)NC(C)(C)C)c2)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide?
The InChIKey is MLZHVPITIZBLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BN6O5S/c1-17(36)35-23(15-22(33-35)18-12-13-18)31-25-21(29-39-27(5,6)28(7,8)40-29)16-30-24(32-25)19-10-9-11-20(14-19)41(37,38)34-26(2,3)4/h9-11,14-16,18,34H,12-13H2,1-8H3,(H,30,31,32).
What are the key properties of 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide?
3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide has a molecular weight of 580.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-acetyl-3-cyclopropylpyrazol-5-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 66927292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).