5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid

C50H64N10O7S2 — CID 161385747

IUPAC5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid
SMILESCCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)c1.CCc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12
InChIInChI=1S/C25H31N5O3S.C15H20N4.C10H13NO4S/c1-4-17-8-11-20(28-34(3,32)33)19(14-17)25(31)29-12-6-5-7-23(29)22-15-24-26-21(18-9-10-18)13-16(2)30(24)27-22;1-10-8-13(11-5-6-11)17-15-9-14(18-19(10)15)12-4-2-3-7-16-12;1-3-7-4-5-9(11-16(2,14)15)8(6-7)10(12)13/h8,11,13-15,18,23,28H,4-7,9-10,12H2,1-3H3;8-9,11-12,16H,2-7H2,1H3;4-6,11H,3H2,1-2H3,(H,12,13)/t23-;12-;/m00./s1
InChIKeyVSHYOFMTRPZYCO-HKUUFJQYSA-N
MW981.26 g/mol
LogP8.26
Rot. Bonds12

About 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid

5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid (PubChem CID 161385747) has the molecular formula C50H64N10O7S2 and a molecular weight of 981.26 g/mol. Its IUPAC name is 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid
PubChem CID161385747
Molecular FormulaC50H64N10O7S2
Molecular Weight981.26 g/mol
Exact Mass980.44
IUPAC Name5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid
SMILESCCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)c1.CCc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12
InChIInChI=1S/C25H31N5O3S.C15H20N4.C10H13NO4S/c1-4-17-8-11-20(28-34(3,32)33)19(14-17)25(31)29-12-6-5-7-23(29)22-15-24-26-21(18-9-10-18)13-16(2)30(24)27-22;1-10-8-13(11-5-6-11)17-15-9-14(18-19(10)15)12-4-2-3-7-16-12;1-3-7-4-5-9(11-16(2,14)15)8(6-7)10(12)13/h8,11,13-15,18,23,28H,4-7,9-10,12H2,1-3H3;8-9,11-12,16H,2-7H2,1H3;4-6,11H,3H2,1-2H3,(H,12,13)/t23-;12-;/m00./s1
InChIKeyVSHYOFMTRPZYCO-HKUUFJQYSA-N
XLogP8.26
TPSA222.36 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.26
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid with MolForge

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Related Compounds

3-fluoro-2-[[2-[7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropyl]methylsulfonylamino]benzoic acid
CID 164125030
5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid
CID 130205346
[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 130205408
2-(methanesulfonamido)-5-methylbenzoic acid;N,N,5,6-tetramethyl-2-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 144302718
5,6-Dimethyl-7-piperidin-1-yl-2-piperidin-2-ylpyrazolo[1,5-a]pyrimidine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 144302906
5-[2-[7-(cyclopropylamino)-5-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]-2-(methanesulfonamido)benzoic acid
CID 144302970
5,6-Dimethyl-2-piperidin-2-yl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 144303111
benzyl N-[4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 144303159
N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-[4-[[3-[(2S)-2-[5-[(1-aminocyclopropyl)methylamino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-(methanesulfonamido)phenyl]methyl]phenyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 145600830
2-(methanesulfonamido)-5-[[2-[7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropyl]methyl]benzoic acid
CID 146791372
2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
CID 155743114
tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride
CID 157253869

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid?
The IUPAC name of 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid (CID 161385747) is 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid.
What is the SMILES notation for 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid?
The canonical SMILES for 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid is CCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)c1.CCc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12.
What is the InChIKey of 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid?
The InChIKey is VSHYOFMTRPZYCO-HKUUFJQYSA-N. The full InChI is InChI=1S/C25H31N5O3S.C15H20N4.C10H13NO4S/c1-4-17-8-11-20(28-34(3,32)33)19(14-17)25(31)29-12-6-5-7-23(29)22-15-24-26-21(18-9-10-18)13-16(2)30(24)27-22;1-10-8-13(11-5-6-11)17-15-9-14(18-19(10)15)12-4-2-3-7-16-12;1-3-7-4-5-9(11-16(2,14)15)8(6-7)10(12)13/h8,11,13-15,18,23,28H,4-7,9-10,12H2,1-3H3;8-9,11-12,16H,2-7H2,1H3;4-6,11H,3H2,1-2H3,(H,12,13)/t23-;12-;/m00./s1.
What are the key properties of 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid?
5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid has a molecular weight of 981.26 g/mol, XLogP of 8.26, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-ethylphenyl]methanesulfonamide;5-ethyl-2-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 161385747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).