tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C51H51FN14O6S2 — CID 167593174

About tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 167593174) has the molecular formula C51H51FN14O6S2 and a molecular weight of 1039.19 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
• PubChem CID: 167593174
• Molecular Formula: C51H51FN14O6S2
• Molecular Weight: 1039.19 g/mol
• Exact Mass: 1038.35
• IUPAC Name: tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
• SMILES: Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.[C-]#[N+]c1ccnc(S(=O)(=O)F)c1
• InChI: InChI=1S/C23H21N7O2S.C22H27N5O2.C6H3FN2O2S/c1-14-25-7-4-20(29-14)19-12-28-23-18(3-6-27-23)22(19)30-17-8-16(9-17)13-33(31,32)21-10-15(11-24)2-5-26-21;1-13-23-8-6-18(26-13)17-12-25-21-16(5-7-24-21)20(17)27-15-9-14(10-15)11-19(28)29-22(2,3)4;1-8-5-2-3-9-6(4-5)12(7,10)11/h2-7,10,12,16-17H,8-9,13H2,1H3,(H2,27,28,30);5-8,12,14-15H,9-11H2,1-4H3,(H2,24,25,27);2-4H
• InChIKey: IRONKEQPJBYUMM-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 281.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.19
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The IUPAC name of tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 167593174) is tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

What is the SMILES notation for tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The canonical SMILES for tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.[C-]#[N+]c1ccnc(S(=O)(=O)F)c1.

What is the InChIKey of tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The InChIKey is IRONKEQPJBYUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S.C22H27N5O2.C6H3FN2O2S/c1-14-25-7-4-20(29-14)19-12-28-23-18(3-6-27-23)22(19)30-17-8-16(9-17)13-33(31,32)21-10-15(11-24)2-5-26-21;1-13-23-8-6-18(26-13)17-12-25-21-16(5-7-24-21)20(17)27-15-9-14(10-15)11-19(28)29-22(2,3)4;1-8-5-2-3-9-6(4-5)12(7,10)11/h2-7,10,12,16-17H,8-9,13H2,1H3,(H2,27,28,30);5-8,12,14-15H,9-11H2,1-4H3,(H2,24,25,27);2-4H.

What are the key properties of tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 1039.19 g/mol, XLogP of 8.80, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167593174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).