N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide

C29H30N6O4S — CID 90312638

IUPACN-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
SMILESO=C(NS(=O)(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12)C1CC1
InChIInChI=1S/C29H30N6O4S/c36-28(23-11-12-23)33-40(38,39)25-19-32-35-26(30-17-20-7-3-1-4-8-20)24(18-31-27(25)35)29(37)34-15-13-22(14-16-34)21-9-5-2-6-10-21/h1-10,18-19,22-23,30H,11-17H2,(H,33,36)
InChIKeyJYWZIFJYQIQRTH-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.58
Rot. Bonds8

About N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide

N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide (PubChem CID 90312638) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
PubChem CID90312638
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC NameN-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
SMILESO=C(NS(=O)(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12)C1CC1
InChIInChI=1S/C29H30N6O4S/c36-28(23-11-12-23)33-40(38,39)25-19-32-35-26(30-17-20-7-3-1-4-8-20)24(18-31-27(25)35)29(37)34-15-13-22(14-16-34)21-9-5-2-6-10-21/h1-10,18-19,22-23,30H,11-17H2,(H,33,36)
InChIKeyJYWZIFJYQIQRTH-UHFFFAOYSA-N
XLogP3.58
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide
CID 67539991
methyl N-[7-(2-chloroanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcarbamate
CID 71178953
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
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
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 67539977
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-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540087
7-(benzylamino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67541071
7-(1H-indol-6-ylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540852

Frequently Asked Questions

What is the IUPAC name of N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide?
The IUPAC name of N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide (CID 90312638) is N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide.
What is the SMILES notation for N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide?
The canonical SMILES for N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide is O=C(NS(=O)(=O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12)C1CC1.
What is the InChIKey of N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide?
The InChIKey is JYWZIFJYQIQRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c36-28(23-11-12-23)33-40(38,39)25-19-32-35-26(30-17-20-7-3-1-4-8-20)24(18-31-27(25)35)29(37)34-15-13-22(14-16-34)21-9-5-2-6-10-21/h1-10,18-19,22-23,30H,11-17H2,(H,33,36).
What are the key properties of N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide?
N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide has a molecular weight of 558.66 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide is sourced from PubChem (CID 90312638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).