[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride

C42H47ClN8O8S — CID 145220249

About [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride

[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride (PubChem CID 145220249) has the molecular formula C42H47ClN8O8S and a molecular weight of 859.41 g/mol. Its IUPAC name is [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride.

Molecular Properties

• Compound Name: [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride
• PubChem CID: 145220249
• Molecular Formula: C42H47ClN8O8S
• Molecular Weight: 859.41 g/mol
• Exact Mass: 858.29
• IUPAC Name: [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride
• SMILES: CC.CC.CC.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1
• InChI: InChI=1S/C29H25N7O5S.C7H4ClNO3.3C2H6/c37-29(20-8-10-24(11-9-20)36(38)39)34-13-4-5-23(18-34)33-27-16-26(31-19-32-27)22-15-21-12-14-35(28(21)30-17-22)42(40,41)25-6-2-1-3-7-25;8-7(10)5-1-3-6(4-2-5)9(11)12;3*1-2/h1-3,6-12,14-17,19,23H,4-5,13,18H2,(H,31,32,33);1-4H;3*1-2H3
• InChIKey: KGJZTHFPKOHBCV-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 213.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.41
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride?

The IUPAC name of [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride (CID 145220249) is [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride.

What is the SMILES notation for [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride?

The canonical SMILES for [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride is CC.CC.CC.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)C1.

What is the InChIKey of [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride?

The InChIKey is KGJZTHFPKOHBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O5S.C7H4ClNO3.3C2H6/c37-29(20-8-10-24(11-9-20)36(38)39)34-13-4-5-23(18-34)33-27-16-26(31-19-32-27)22-15-21-12-14-35(28(21)30-17-22)42(40,41)25-6-2-1-3-7-25;8-7(10)5-1-3-6(4-2-5)9(11)12;3*1-2/h1-3,6-12,14-17,19,23H,4-5,13,18H2,(H,31,32,33);1-4H;3*1-2H3.

What are the key properties of [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride?

[3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride has a molecular weight of 859.41 g/mol, XLogP of 9.41, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone;ethane;4-nitrobenzoyl chloride is sourced from PubChem (CID 145220249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).