tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

C96H117Cl3F2N24O12S3 — CID 158073669

IUPACtert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(F)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cc(F)cc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C26H26ClFN6O3S.C23H29N5O4S.C19H20ClFN6O.C18H21N5O2S.C10H20N2O2.ClH/c1-17-4-6-22(7-5-17)38(36,37)34-10-8-23-25(30-16-31-26(23)34)32-20-3-2-9-33(15-20)24(35)14-29-21-12-18(27)11-19(28)13-21;1-16-7-9-18(10-8-16)33(30,31)28-13-11-19-20(24-15-25-21(19)28)26-17-6-5-12-27(14-17)22(29)32-23(2,3)4;20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;/h4-8,10-13,16,20,29H,2-3,9,14-15H2,1H3,(H,30,31,32);7-11,13,15,17H,5-6,12,14H2,1-4H3,(H,24,25,26);3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);8H,4-7,11H2,1-3H3;1H/t20-;17-;2*14-;8-;/m00000./s1
InChIKeyRYIBAPCKWHZTAU-IZDSPIGDSA-N
MW2039.70 g/mol
LogP15.24
Rot. Bonds20

About tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 158073669) has the molecular formula C96H117Cl3F2N24O12S3 and a molecular weight of 2039.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID158073669
Molecular FormulaC96H117Cl3F2N24O12S3
Molecular Weight2039.70 g/mol
Exact Mass2036.75
IUPAC Nametert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(F)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cc(F)cc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C26H26ClFN6O3S.C23H29N5O4S.C19H20ClFN6O.C18H21N5O2S.C10H20N2O2.ClH/c1-17-4-6-22(7-5-17)38(36,37)34-10-8-23-25(30-16-31-26(23)34)32-20-3-2-9-33(15-20)24(35)14-29-21-12-18(27)11-19(28)13-21;1-16-7-9-18(10-8-16)33(30,31)28-13-11-19-20(24-15-25-21(19)28)26-17-6-5-12-27(14-17)22(29)32-23(2,3)4;20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;/h4-8,10-13,16,20,29H,2-3,9,14-15H2,1H3,(H,30,31,32);7-11,13,15,17H,5-6,12,14H2,1-4H3,(H,24,25,26);3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);8H,4-7,11H2,1-3H3;1H/t20-;17-;2*14-;8-;/m00000./s1
InChIKeyRYIBAPCKWHZTAU-IZDSPIGDSA-N
XLogP15.24
TPSA446.05 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002039.70
LogP ≤ 515.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 158073669) is tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@H](N)C1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(F)cc(Cl)c5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCNC4)ncnc32)cc1.Cl.O=C(CNc1cc(F)cc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is RYIBAPCKWHZTAU-IZDSPIGDSA-N. The full InChI is InChI=1S/C26H26ClFN6O3S.C23H29N5O4S.C19H20ClFN6O.C18H21N5O2S.C10H20N2O2.ClH/c1-17-4-6-22(7-5-17)38(36,37)34-10-8-23-25(30-16-31-26(23)34)32-20-3-2-9-33(15-20)24(35)14-29-21-12-18(27)11-19(28)13-21;1-16-7-9-18(10-8-16)33(30,31)28-13-11-19-20(24-15-25-21(19)28)26-17-6-5-12-27(14-17)22(29)32-23(2,3)4;20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;/h4-8,10-13,16,20,29H,2-3,9,14-15H2,1H3,(H,30,31,32);7-11,13,15,17H,5-6,12,14H2,1-4H3,(H,24,25,26);3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);8H,4-7,11H2,1-3H3;1H/t20-;17-;2*14-;8-;/m00000./s1.
What are the key properties of tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 2039.70 g/mol, XLogP of 15.24, 20 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 158073669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).