7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H30N6O4S — CID 67541337

IUPAC7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cccc(C2CCN(C(=O)c3cnc4c(C(=O)NS(C)(=O)=O)cnn4c3NCc3ccccc3)CC2)c1
InChIInChI=1S/C28H30N6O4S/c1-19-7-6-10-22(15-19)21-11-13-33(14-12-21)28(36)24-17-30-25-23(27(35)32-39(2,37)38)18-31-34(25)26(24)29-16-20-8-4-3-5-9-20/h3-10,15,17-18,21,29H,11-14,16H2,1-2H3,(H,32,35)
InChIKeyQKPVIOGTXIZKIB-UHFFFAOYSA-N
MW546.65 g/mol
LogP3.36
Rot. Bonds7

About 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67541337) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID67541337
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cccc(C2CCN(C(=O)c3cnc4c(C(=O)NS(C)(=O)=O)cnn4c3NCc3ccccc3)CC2)c1
InChIInChI=1S/C28H30N6O4S/c1-19-7-6-10-22(15-19)21-11-13-33(14-12-21)28(36)24-17-30-25-23(27(35)32-39(2,37)38)18-31-34(25)26(24)29-16-20-8-4-3-5-9-20/h3-10,15,17-18,21,29H,11-14,16H2,1-2H3,(H,32,35)
InChIKeyQKPVIOGTXIZKIB-UHFFFAOYSA-N
XLogP3.36
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(benzylamino)-6-[4-(2-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540592
N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide
CID 67539991
7-(cyclohexylmethylamino)-N-methylsulfonyl-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541255
N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
CID 90312638
N-ethylsulfonyl-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-7-(3-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540620
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
7-(2-phenylmethoxyanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540386
ethyl 7-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67539869
7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540087
methyl N-[7-(2-chloroanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcarbamate
CID 71178953
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 67539977

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 67541337) is 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cccc(C2CCN(C(=O)c3cnc4c(C(=O)NS(C)(=O)=O)cnn4c3NCc3ccccc3)CC2)c1.
What is the InChIKey of 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QKPVIOGTXIZKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-19-7-6-10-22(15-19)21-11-13-33(14-12-21)28(36)24-17-30-25-23(27(35)32-39(2,37)38)18-31-34(25)26(24)29-16-20-8-4-3-5-9-20/h3-10,15,17-18,21,29H,11-14,16H2,1-2H3,(H,32,35).
What are the key properties of 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67541337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).