tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride

C59H79ClN12O11S2 — CID 158926872

IUPACtert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2nc(C3CC3)cc(N3CCOCC3)n2n1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(N4CCOCC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cl
InChIInChI=1S/C27H34N6O4S.C23H33N5O3.C9H11NO4S.ClH/c1-18-6-9-21(30-38(2,35)36)20(15-18)27(34)32-10-4-3-5-24(32)23-16-25-28-22(19-7-8-19)17-26(33(25)29-23)31-11-13-37-14-12-31;1-23(2,3)31-22(29)27-9-5-4-6-19(27)18-14-20-24-17(16-7-8-16)15-21(28(20)25-18)26-10-12-30-13-11-26;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h6,9,15-17,19,24,30H,3-5,7-8,10-14H2,1-2H3;14-16,19H,4-13H2,1-3H3;3-5,10H,1-2H3,(H,11,12);1H/t24-;19-;;/m00../s1
InChIKeyDLOTWGIENITTKN-MQIOFIKGSA-N
MW1231.94 g/mol
LogP8.88
Rot. Bonds12

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

tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride (PubChem CID 158926872) has the molecular formula C59H79ClN12O11S2 and a molecular weight of 1231.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
PubChem CID158926872
Molecular FormulaC59H79ClN12O11S2
Molecular Weight1231.94 g/mol
Exact Mass1230.51
IUPAC Nametert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2nc(C3CC3)cc(N3CCOCC3)n2n1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(N4CCOCC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cl
InChIInChI=1S/C27H34N6O4S.C23H33N5O3.C9H11NO4S.ClH/c1-18-6-9-21(30-38(2,35)36)20(15-18)27(34)32-10-4-3-5-24(32)23-16-25-28-22(19-7-8-19)17-26(33(25)29-23)31-11-13-37-14-12-31;1-23(2,3)31-22(29)27-9-5-4-6-19(27)18-14-20-24-17(16-7-8-16)15-21(28(20)25-18)26-10-12-30-13-11-26;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h6,9,15-17,19,24,30H,3-5,7-8,10-14H2,1-2H3;14-16,19H,4-13H2,1-3H3;3-5,10H,1-2H3,(H,11,12);1H/t24-;19-;;/m00../s1
InChIKeyDLOTWGIENITTKN-MQIOFIKGSA-N
XLogP8.88
TPSA264.81 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.94
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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

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Related Compounds

N-[4-methyl-2-[2-(2-morpholin-4-yl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-11-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 121406404
5,6-Dimethyl-7-piperidin-1-yl-2-piperidin-2-ylpyrazolo[1,5-a]pyrimidine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 144302906
5,6-Dimethyl-2-piperidin-2-yl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 144303111
tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-[5-ethyl-2-(methylsulfonylmethyl)phenyl]methanone;5-ethyl-2-(methylsulfonylmethyl)benzoic acid;hydrochloride
CID 157146280
tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide
CID 157200100
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
5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methylphenyl]methanone;2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methylbenzoic acid;methane
CID 157317994
N-[2-[(2S)-2-[7-(cyclopropylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-cyclopropyl-5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 157360839
N-[2-chloro-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;3-chloro-5-fluoro-2-(methanesulfonamido)benzoic acid;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 157371984
N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 157513192
tert-butyl (2S)-2-(5-cyclopropylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[4-chloro-2-[(2S)-2-(5-cyclopropylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methanesulfonamido)benzoic acid;hydrochloride
CID 157514795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride (CID 158926872) is tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride is CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2nc(C3CC3)cc(N3CCOCC3)n2n1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(N4CCOCC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cl.
What is the InChIKey of tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride?
The InChIKey is DLOTWGIENITTKN-MQIOFIKGSA-N. The full InChI is InChI=1S/C27H34N6O4S.C23H33N5O3.C9H11NO4S.ClH/c1-18-6-9-21(30-38(2,35)36)20(15-18)27(34)32-10-4-3-5-24(32)23-16-25-28-22(19-7-8-19)17-26(33(25)29-23)31-11-13-37-14-12-31;1-23(2,3)31-22(29)27-9-5-4-6-19(27)18-14-20-24-17(16-7-8-16)15-21(28(20)25-18)26-10-12-30-13-11-26;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h6,9,15-17,19,24,30H,3-5,7-8,10-14H2,1-2H3;14-16,19H,4-13H2,1-3H3;3-5,10H,1-2H3,(H,11,12);1H/t24-;19-;;/m00../s1.
What are the key properties of tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride?
tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride has a molecular weight of 1231.94 g/mol, XLogP of 8.88, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 158926872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).