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

C63H85ClN10O11S2 — CID 157146280

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2nc(C3CC3)cc(N3CCOCC3)n2n1.CCc1ccc(CS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(N4CCOCC4)n3n2)c1.CCc1ccc(CS(C)(=O)=O)c(C(=O)O)c1.Cl
InChIInChI=1S/C29H37N5O4S.C23H33N5O3.C11H14O4S.ClH/c1-3-20-7-8-22(19-39(2,36)37)23(16-20)29(35)33-11-5-4-6-26(33)25-17-27-30-24(21-9-10-21)18-28(34(27)31-25)32-12-14-38-15-13-32;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;1-3-8-4-5-9(7-16(2,14)15)10(6-8)11(12)13;/h7-8,16-18,21,26H,3-6,9-15,19H2,1-2H3;14-16,19H,4-13H2,1-3H3;4-6H,3,7H2,1-2H3,(H,12,13);1H/t26-;19-;;/m00../s1
InChIKeyPQMOSBGHVRGQRG-MUKXNMLZSA-N
MW1258.02 g/mol
LogP9.74
Rot. Bonds14

About 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

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 (PubChem CID 157146280) has the molecular formula C63H85ClN10O11S2 and a molecular weight of 1258.02 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;[(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.

Molecular Properties

Compound Nametert-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
PubChem CID157146280
Molecular FormulaC63H85ClN10O11S2
Molecular Weight1258.02 g/mol
Exact Mass1256.55
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2nc(C3CC3)cc(N3CCOCC3)n2n1.CCc1ccc(CS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(N4CCOCC4)n3n2)c1.CCc1ccc(CS(C)(=O)=O)c(C(=O)O)c1.Cl
InChIInChI=1S/C29H37N5O4S.C23H33N5O3.C11H14O4S.ClH/c1-3-20-7-8-22(19-39(2,36)37)23(16-20)29(35)33-11-5-4-6-26(33)25-17-27-30-24(21-9-10-21)18-28(34(27)31-25)32-12-14-38-15-13-32;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;1-3-8-4-5-9(7-16(2,14)15)10(6-8)11(12)13;/h7-8,16-18,21,26H,3-6,9-15,19H2,1-2H3;14-16,19H,4-13H2,1-3H3;4-6H,3,7H2,1-2H3,(H,12,13);1H/t26-;19-;;/m00../s1
InChIKeyPQMOSBGHVRGQRG-MUKXNMLZSA-N
XLogP9.74
TPSA240.75 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.02
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid
CID 158142681
3-cyclobutyl-N-ethylsulfonyl-N-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide;3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;N-methylethanesulfonamide
CID 158152919
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
tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid
CID 159140756
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]phosphanyl]phosphane;5-methyl-2-(methylsulfonylmethyl)benzoic acid;N-[4-methyl-2-[2-(8-morpholin-4-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;8-morpholin-4-yl-5-piperidin-2-yl-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
CID 159219865
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;5-ethyl-2-(methanesulfonamido)benzoic acid
CID 159236909
tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 159940263
N-[2-[(2S)-2-(5,6-dimethyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;4-[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 160113361
CID 160207408
CID 160207408
3-cyclobutyl-N-ethylsulfonyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide;3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 160209083
tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid
CID 160236145
N-[4-chloro-2-[(2S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;5-chloro-2-(methylsulfonylmethyl)benzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 160303487

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;[(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?
The IUPAC name of 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) is 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.
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;[(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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2nc(C3CC3)cc(N3CCOCC3)n2n1.CCc1ccc(CS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(N4CCOCC4)n3n2)c1.CCc1ccc(CS(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;[(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?
The InChIKey is PQMOSBGHVRGQRG-MUKXNMLZSA-N. The full InChI is InChI=1S/C29H37N5O4S.C23H33N5O3.C11H14O4S.ClH/c1-3-20-7-8-22(19-39(2,36)37)23(16-20)29(35)33-11-5-4-6-26(33)25-17-27-30-24(21-9-10-21)18-28(34(27)31-25)32-12-14-38-15-13-32;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;1-3-8-4-5-9(7-16(2,14)15)10(6-8)11(12)13;/h7-8,16-18,21,26H,3-6,9-15,19H2,1-2H3;14-16,19H,4-13H2,1-3H3;4-6H,3,7H2,1-2H3,(H,12,13);1H/t26-;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;[(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?
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 has a molecular weight of 1258.02 g/mol, XLogP of 9.74, 14 rotatable bonds, 1 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;[(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 is sourced from PubChem (CID 157146280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).