N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide

C33H32N6O4S — CID 67539991

IUPACN-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12
InChIInChI=1S/C33H32N6O4S/c1-44(42,43)37-29-15-9-8-14-26(29)30(40)27-22-36-39-31(27)35-21-28(32(39)34-20-23-10-4-2-5-11-23)33(41)38-18-16-25(17-19-38)24-12-6-3-7-13-24/h2-15,21-22,25,34,37H,16-20H2,1H3
InChIKeyQAMSZDKAGHEOQM-UHFFFAOYSA-N
MW608.72 g/mol
LogP4.96
Rot. Bonds9

About N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide

N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide (PubChem CID 67539991) has the molecular formula C33H32N6O4S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide
PubChem CID67539991
Molecular FormulaC33H32N6O4S
Molecular Weight608.72 g/mol
Exact Mass608.22
IUPAC NameN-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12
InChIInChI=1S/C33H32N6O4S/c1-44(42,43)37-29-15-9-8-14-26(29)30(40)27-22-36-39-31(27)35-21-28(32(39)34-20-23-10-4-2-5-11-23)33(41)38-18-16-25(17-19-38)24-12-6-3-7-13-24/h2-15,21-22,25,34,37H,16-20H2,1H3
InChIKeyQAMSZDKAGHEOQM-UHFFFAOYSA-N
XLogP4.96
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541337
7-(benzylamino)-6-[4-(2-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540592
N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
CID 90312638
7-(cyclohexylmethylamino)-N-methylsulfonyl-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541255
7-(2-phenylmethoxyanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540386
N-ethylsulfonyl-7-[(2-methyl-3-pyridinyl)amino]-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541391
7-(2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541359
ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67539869
methyl N-[7-(2-chloroanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcarbamate
CID 71178953
7-(benzylamino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67541071
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 67539977
7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540087

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide (CID 67539991) is N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1C(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12.
What is the InChIKey of N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide?
The InChIKey is QAMSZDKAGHEOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4S/c1-44(42,43)37-29-15-9-8-14-26(29)30(40)27-22-36-39-31(27)35-21-28(32(39)34-20-23-10-4-2-5-11-23)33(41)38-18-16-25(17-19-38)24-12-6-3-7-13-24/h2-15,21-22,25,34,37H,16-20H2,1H3.
What are the key properties of N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide?
N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide has a molecular weight of 608.72 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67539991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).