N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide

C52H55BrN12O6S2 — CID 158863510

IUPACN-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCN(S(=O)(=O)c2ccc(Nc3cc(-c4ccccc4)nc4c(Br)c(C)nn34)cc2)C1.CC(=O)N(C)C1CCN(S(=O)(=O)c2ccc(Nc3cc(-c4ccccc4)nc4cc(C)nn34)cc2)C1
InChIInChI=1S/C26H27BrN6O3S.C26H28N6O3S/c1-17-25(27)26-29-23(19-7-5-4-6-8-19)15-24(33(26)30-17)28-20-9-11-22(12-10-20)37(35,36)32-14-13-21(16-32)31(3)18(2)34;1-18-15-25-28-24(20-7-5-4-6-8-20)16-26(32(25)29-18)27-21-9-11-23(12-10-21)36(34,35)31-14-13-22(17-31)30(3)19(2)33/h4-12,15,21,28H,13-14,16H2,1-3H3;4-12,15-16,22,27H,13-14,17H2,1-3H3
InChIKeyJAYBLTUTUSEWFP-UHFFFAOYSA-N
MW1088.13 g/mol
LogP8.14
Rot. Bonds12

About N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide

N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide (PubChem CID 158863510) has the molecular formula C52H55BrN12O6S2 and a molecular weight of 1088.13 g/mol. Its IUPAC name is N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide
PubChem CID158863510
Molecular FormulaC52H55BrN12O6S2
Molecular Weight1088.13 g/mol
Exact Mass1086.30
IUPAC NameN-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCN(S(=O)(=O)c2ccc(Nc3cc(-c4ccccc4)nc4c(Br)c(C)nn34)cc2)C1.CC(=O)N(C)C1CCN(S(=O)(=O)c2ccc(Nc3cc(-c4ccccc4)nc4cc(C)nn34)cc2)C1
InChIInChI=1S/C26H27BrN6O3S.C26H28N6O3S/c1-17-25(27)26-29-23(19-7-5-4-6-8-19)15-24(33(26)30-17)28-20-9-11-22(12-10-20)37(35,36)32-14-13-21(16-32)31(3)18(2)34;1-18-15-25-28-24(20-7-5-4-6-8-20)16-26(32(25)29-18)27-21-9-11-23(12-10-21)36(34,35)31-14-13-22(17-31)30(3)19(2)33/h4-12,15,21,28H,13-14,16H2,1-3H3;4-12,15-16,22,27H,13-14,17H2,1-3H3
InChIKeyJAYBLTUTUSEWFP-UHFFFAOYSA-N
XLogP8.14
TPSA199.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.13
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide (CID 158863510) is N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide is CC(=O)N(C)C1CCN(S(=O)(=O)c2ccc(Nc3cc(-c4ccccc4)nc4c(Br)c(C)nn34)cc2)C1.CC(=O)N(C)C1CCN(S(=O)(=O)c2ccc(Nc3cc(-c4ccccc4)nc4cc(C)nn34)cc2)C1.
What is the InChIKey of N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide?
The InChIKey is JAYBLTUTUSEWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN6O3S.C26H28N6O3S/c1-17-25(27)26-29-23(19-7-5-4-6-8-19)15-24(33(26)30-17)28-20-9-11-22(12-10-20)37(35,36)32-14-13-21(16-32)31(3)18(2)34;1-18-15-25-28-24(20-7-5-4-6-8-20)16-26(32(25)29-18)27-21-9-11-23(12-10-21)36(34,35)31-14-13-22(17-31)30(3)19(2)33/h4-12,15,21,28H,13-14,16H2,1-3H3;4-12,15-16,22,27H,13-14,17H2,1-3H3.
What are the key properties of N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide?
N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide has a molecular weight of 1088.13 g/mol, XLogP of 8.14, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[1-[4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 158863510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).