azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate

C100H118BCl3I2N18O15 — CID 160500284

About azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate

azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate (PubChem CID 160500284) has the molecular formula C100H118BCl3I2N18O15 and a molecular weight of 2183.13 g/mol. Its IUPAC name is azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate.

Molecular Properties

• Compound Name: azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate
• PubChem CID: 160500284
• Molecular Formula: C100H118BCl3I2N18O15
• Molecular Weight: 2183.13 g/mol
• Exact Mass: 2180.63
• IUPAC Name: azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate
• SMILES: CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.N.O.OB(O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C28H29ClN4O3.C28H31N5O3.C16H20ClIN4O2.C12H11BO3.C10H19NO3.C6H3ClIN3.H3N.H2O/c2*1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-4-3(8)1-9-6(4)11-2-10-5;;/h4-12,17-18,20H,13-16H2,1-3H3;4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;1-9,14-15H;8,12H,4-7H2,1-3H3;1-2H,(H,9,10,11);1H3;1H2
• InChIKey: OYXSXPZRMBTIHZ-UHFFFAOYSA-N
• XLogP: 21.51
• TPSA: 432.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2183.13
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate?

The IUPAC name of azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate (CID 160500284) is azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate.

What is the SMILES notation for azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate?

The canonical SMILES for azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(Cl)ncnc32)CC1.Clc1ncnc2[nH]cc(I)c12.N.O.OB(O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate?

The InChIKey is OYXSXPZRMBTIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3.C28H31N5O3.C16H20ClIN4O2.C12H11BO3.C10H19NO3.C6H3ClIN3.H3N.H2O/c2*1-28(2,3)36-27(34)32-15-13-20(14-16-32)33-17-23(24-25(29)30-18-31-26(24)33)19-9-11-22(12-10-19)35-21-7-5-4-6-8-21;1-16(2,3)24-15(23)21-6-4-10(5-7-21)22-8-11(18)12-13(17)19-9-20-14(12)22;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-5-4-3(8)1-9-6(4)11-2-10-5;;/h4-12,17-18,20H,13-16H2,1-3H3;4-12,17-18,20H,13-16H2,1-3H3,(H2,29,30,31);8-10H,4-7H2,1-3H3;1-9,14-15H;8,12H,4-7H2,1-3H3;1-2H,(H,9,10,11);1H3;1H2.

What are the key properties of azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate?

azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate has a molecular weight of 2183.13 g/mol, XLogP of 21.51, 12 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for azane;tert-butyl 4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;tert-butyl 4-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;(4-phenoxyphenyl)boronic acid;hydrate is sourced from PubChem (CID 160500284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).