azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide

C76H68BrCl6IN14O11 — CID 158193416

About azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide

azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide (PubChem CID 158193416) has the molecular formula C76H68BrCl6IN14O11 and a molecular weight of 1772.99 g/mol. Its IUPAC name is azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide.

Molecular Properties

• Compound Name: azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide
• PubChem CID: 158193416
• Molecular Formula: C76H68BrCl6IN14O11
• Molecular Weight: 1772.99 g/mol
• Exact Mass: 1768.16
• IUPAC Name: azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide
• SMILES: Cc1ccc(Oc2ccccc2)cc1Cl.Clc1ncnc2[nH]cc(Br)c12.Clc1ncnc2[nH]ccc12.I.N.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C=O.OC[C@@H]1CCCCO1
• InChI: InChI=1S/C25H23ClN4O4.C19H11Cl2N3O2.C13H11ClO.C6H3BrClN3.C6H4ClN3.C6H12O2.CO2.HI.H3N/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15;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;1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11;7-3-1-9-6-4(3)5(8)10-2-11-6;7-5-4-1-2-8-6(4)10-3-9-5;7-5-6-3-1-2-4-8-6;2-1-3;;/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30);1-10H,(H,22,23,24);2-9H,1H3;1-2H,(H,9,10,11);1-3H,(H,8,9,10);6-7H,1-5H2;;1H;1H3/t15-,18+;;;;;6-;;;/m1....0.../s1
• InChIKey: RRNNSNJJTLWCIP-GSDHURORSA-N
• XLogP: 19.04
• TPSA: 368.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1772.99
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide?

The IUPAC name of azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide (CID 158193416) is azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide.

What is the SMILES notation for azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide?

The canonical SMILES for azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide is Cc1ccc(Oc2ccccc2)cc1Cl.Clc1ncnc2[nH]cc(Br)c12.Clc1ncnc2[nH]ccc12.I.N.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C=O.OC[C@@H]1CCCCO1.

What is the InChIKey of azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide?

The InChIKey is RRNNSNJJTLWCIP-GSDHURORSA-N. The full InChI is InChI=1S/C25H23ClN4O4.C19H11Cl2N3O2.C13H11ClO.C6H3BrClN3.C6H4ClN3.C6H12O2.CO2.HI.H3N/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15;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;1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11;7-3-1-9-6-4(3)5(8)10-2-11-6;7-5-4-1-2-8-6(4)10-3-9-5;7-5-6-3-1-2-4-8-6;2-1-3;;/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30);1-10H,(H,22,23,24);2-9H,1H3;1-2H,(H,9,10,11);1-3H,(H,8,9,10);6-7H,1-5H2;;1H;1H3/t15-,18+;;;;;6-;;;/m1....0.../s1.

What are the key properties of azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide?

azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide has a molecular weight of 1772.99 g/mol, XLogP of 19.04, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for azane;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;carbon dioxide;2-chloro-1-methyl-4-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2S)-oxan-2-yl]methanol;hydroiodide is sourced from PubChem (CID 158193416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).