5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol

C90H112Cl5N19O15S3 — CID 159636991

IUPAC5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol
SMILESCC(C)(C)OC(=O)N1CC(N)CCC1CO.CC(C)O.CCC1CCC(N)CN1S(C)(=O)=O.CCC1CCC(N=[N+]=[N-])CN1S(C)(=O)=O.CCC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O.Cc1ccc(C(=O)c2c[nH]c3ncnc(Cl)c23)c(Cl)c1.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C27H28ClN5O4S.C19H11Cl2N3O2.C14H9Cl2N3O.C11H22N2O3.C8H16N4O2S.C8H18N2O2S.C3H8O/c1-3-18-10-9-17(15-33(18)38(2,35)36)32-27-24-22(14-29-26(24)30-16-31-27)25(34)21-12-11-20(13-23(21)28)37-19-7-5-4-6-8-19;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-7-2-3-8(10(15)4-7)12(20)9-5-17-14-11(9)13(16)18-6-19-14;1-11(2,3)16-10(15)13-6-8(12)4-5-9(13)7-14;1-3-8-5-4-7(10-11-9)6-12(8)15(2,13)14;1-3-8-5-4-7(9)6-10(8)13(2,11)12;1-3(2)4/h4-8,11-14,16-18H,3,9-10,15H2,1-2H3,(H2,29,30,31,32);1-10H,(H,22,23,24);2-6H,1H3,(H,17,18,19);8-9,14H,4-7,12H2,1-3H3;7-8H,3-6H2,1-2H3;7-8H,3-6,9H2,1-2H3;3-4H,1-2H3
InChIKeyMPWGHPYUVCMELK-UHFFFAOYSA-N
MW1973.47 g/mol
LogP17.08
Rot. Bonds20

About 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol

5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol (PubChem CID 159636991) has the molecular formula C90H112Cl5N19O15S3 and a molecular weight of 1973.47 g/mol. Its IUPAC name is 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol.

Molecular Properties

Compound Name5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol
PubChem CID159636991
Molecular FormulaC90H112Cl5N19O15S3
Molecular Weight1973.47 g/mol
Exact Mass1969.62
IUPAC Name5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol
SMILESCC(C)(C)OC(=O)N1CC(N)CCC1CO.CC(C)O.CCC1CCC(N)CN1S(C)(=O)=O.CCC1CCC(N=[N+]=[N-])CN1S(C)(=O)=O.CCC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O.Cc1ccc(C(=O)c2c[nH]c3ncnc(Cl)c23)c(Cl)c1.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C27H28ClN5O4S.C19H11Cl2N3O2.C14H9Cl2N3O.C11H22N2O3.C8H16N4O2S.C8H18N2O2S.C3H8O/c1-3-18-10-9-17(15-33(18)38(2,35)36)32-27-24-22(14-29-26(24)30-16-31-27)25(34)21-12-11-20(13-23(21)28)37-19-7-5-4-6-8-19;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-7-2-3-8(10(15)4-7)12(20)9-5-17-14-11(9)13(16)18-6-19-14;1-11(2,3)16-10(15)13-6-8(12)4-5-9(13)7-14;1-3-8-5-4-7(10-11-9)6-12(8)15(2,13)14;1-3-8-5-4-7(9)6-10(8)13(2,11)12;1-3(2)4/h4-8,11-14,16-18H,3,9-10,15H2,1-2H3,(H2,29,30,31,32);1-10H,(H,22,23,24);2-6H,1H3,(H,17,18,19);8-9,14H,4-7,12H2,1-3H3;7-8H,3-6H2,1-2H3;7-8H,3-6,9H2,1-2H3;3-4H,1-2H3
InChIKeyMPWGHPYUVCMELK-UHFFFAOYSA-N
XLogP17.08
TPSA489.35 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms132
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001973.47
LogP ≤ 517.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol?
The IUPAC name of 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol (CID 159636991) is 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol.
What is the SMILES notation for 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol?
The canonical SMILES for 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol is CC(C)(C)OC(=O)N1CC(N)CCC1CO.CC(C)O.CCC1CCC(N)CN1S(C)(=O)=O.CCC1CCC(N=[N+]=[N-])CN1S(C)(=O)=O.CCC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O.Cc1ccc(C(=O)c2c[nH]c3ncnc(Cl)c23)c(Cl)c1.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol?
The InChIKey is MPWGHPYUVCMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S.C19H11Cl2N3O2.C14H9Cl2N3O.C11H22N2O3.C8H16N4O2S.C8H18N2O2S.C3H8O/c1-3-18-10-9-17(15-33(18)38(2,35)36)32-27-24-22(14-29-26(24)30-16-31-27)25(34)21-12-11-20(13-23(21)28)37-19-7-5-4-6-8-19;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-7-2-3-8(10(15)4-7)12(20)9-5-17-14-11(9)13(16)18-6-19-14;1-11(2,3)16-10(15)13-6-8(12)4-5-9(13)7-14;1-3-8-5-4-7(10-11-9)6-12(8)15(2,13)14;1-3-8-5-4-7(9)6-10(8)13(2,11)12;1-3(2)4/h4-8,11-14,16-18H,3,9-10,15H2,1-2H3,(H2,29,30,31,32);1-10H,(H,22,23,24);2-6H,1H3,(H,17,18,19);8-9,14H,4-7,12H2,1-3H3;7-8H,3-6H2,1-2H3;7-8H,3-6,9H2,1-2H3;3-4H,1-2H3.
What are the key properties of 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol?
5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol has a molecular weight of 1973.47 g/mol, XLogP of 17.08, 20 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol is sourced from PubChem (CID 159636991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).