tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid

C61H72N10O9S2 — CID 158377735

IUPACtert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(-c4ccccc4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(-c2ccccc2)c1C
InChIInChI=1S/C28H31N5O3S.C24H30N4O2.C9H11NO4S/c1-18-13-14-23(31-37(4,35)36)22(16-18)28(34)32-15-9-8-12-25(32)24-17-26-29-20(3)19(2)27(33(26)30-24)21-10-6-5-7-11-21;1-16-17(2)25-21-15-19(26-28(21)22(16)18-11-7-6-8-12-18)20-13-9-10-14-27(20)23(29)30-24(3,4)5;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h5-7,10-11,13-14,16-17,25,31H,8-9,12,15H2,1-4H3;6-8,11-12,15,20H,9-10,13-14H2,1-5H3;3-5,10H,1-2H3,(H,11,12)/t25-;20-;/m00./s1
InChIKeyGVKFTWLCBGOEDH-AEDASDHPSA-N
MW1153.44 g/mol
LogP11.60
Rot. Bonds10

About tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid

tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid (PubChem CID 158377735) has the molecular formula C61H72N10O9S2 and a molecular weight of 1153.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid
PubChem CID158377735
Molecular FormulaC61H72N10O9S2
Molecular Weight1153.44 g/mol
Exact Mass1152.49
IUPAC Nametert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(-c4ccccc4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(-c2ccccc2)c1C
InChIInChI=1S/C28H31N5O3S.C24H30N4O2.C9H11NO4S/c1-18-13-14-23(31-37(4,35)36)22(16-18)28(34)32-15-9-8-12-25(32)24-17-26-29-20(3)19(2)27(33(26)30-24)21-10-6-5-7-11-21;1-16-17(2)25-21-15-19(26-28(21)22(16)18-11-7-6-8-12-18)20-13-9-10-14-27(20)23(29)30-24(3,4)5;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h5-7,10-11,13-14,16-17,25,31H,8-9,12,15H2,1-4H3;6-8,11-12,15,20H,9-10,13-14H2,1-5H3;3-5,10H,1-2H3,(H,11,12)/t25-;20-;/m00./s1
InChIKeyGVKFTWLCBGOEDH-AEDASDHPSA-N
XLogP11.60
TPSA239.87 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.44
LogP ≤ 511.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid with MolForge

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Related Compounds

2-[7-(4-aminopiperidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;tert-butyl N-[1-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate
CID 123658310
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
Ethane;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
CID 144728059
2-(methanesulfonamido)-5-[[2-[7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropyl]methyl]benzoic acid
CID 146791372
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
tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
CID 157267508
4-[6-[4-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
CID 157271598

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid?
The IUPAC name of tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid (CID 158377735) is tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid.
What is the SMILES notation for tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid?
The canonical SMILES for tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(-c4ccccc4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(-c2ccccc2)c1C.
What is the InChIKey of tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid?
The InChIKey is GVKFTWLCBGOEDH-AEDASDHPSA-N. The full InChI is InChI=1S/C28H31N5O3S.C24H30N4O2.C9H11NO4S/c1-18-13-14-23(31-37(4,35)36)22(16-18)28(34)32-15-9-8-12-25(32)24-17-26-29-20(3)19(2)27(33(26)30-24)21-10-6-5-7-11-21;1-16-17(2)25-21-15-19(26-28(21)22(16)18-11-7-6-8-12-18)20-13-9-10-14-27(20)23(29)30-24(3,4)5;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h5-7,10-11,13-14,16-17,25,31H,8-9,12,15H2,1-4H3;6-8,11-12,15,20H,9-10,13-14H2,1-5H3;3-5,10H,1-2H3,(H,11,12)/t25-;20-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid?
tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid has a molecular weight of 1153.44 g/mol, XLogP of 11.60, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid is sourced from PubChem (CID 158377735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).