3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C64H73ClN14O10S — CID 172677080

About 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide

3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 172677080) has the molecular formula C64H73ClN14O10S and a molecular weight of 1265.90 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• PubChem CID: 172677080
• Molecular Formula: C64H73ClN14O10S
• Molecular Weight: 1265.90 g/mol
• Exact Mass: 1264.50
• IUPAC Name: 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)CNc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8)CC(C)(C)CC7)CC6)cc5Oc5cnc6[nH]ccc6c5)cc4[N+](=O)[O-])CC3)c(OC)c2)nc1NC1CCOCC1
• InChI: InChI=1S/C64H73ClN14O10S/c1-5-51-61(70-44-18-30-88-31-19-44)73-62(58(72-51)59(66)81)71-45-10-15-53(56(33-45)87-4)77-26-28-78(29-27-77)57(80)38-68-52-14-12-48(35-54(52)79(83)84)90(85,86)74-63(82)49-13-11-46(34-55(49)89-47-32-41-17-21-67-60(41)69-37-47)76-24-22-75(23-25-76)39-42-16-20-64(2,3)36-50(42)40-6-8-43(65)9-7-40/h6-15,17,21,32-35,37,44,68H,5,16,18-20,22-31,36,38-39H2,1-4H3,(H2,66,81)(H,67,69)(H,74,82)(H2,70,71,73)
• InChIKey: XKXKLLHVPVBOFG-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 297.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1265.90
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 172677080) is 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(=O)CNc4ccc(S(=O)(=O)NC(=O)c5ccc(N6CCN(CC7=C(c8ccc(Cl)cc8)CC(C)(C)CC7)CC6)cc5Oc5cnc6[nH]ccc6c5)cc4[N+](=O)[O-])CC3)c(OC)c2)nc1NC1CCOCC1.

What is the InChIKey of 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The InChIKey is XKXKLLHVPVBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73ClN14O10S/c1-5-51-61(70-44-18-30-88-31-19-44)73-62(58(72-51)59(66)81)71-45-10-15-53(56(33-45)87-4)77-26-28-78(29-27-77)57(80)38-68-52-14-12-48(35-54(52)79(83)84)90(85,86)74-63(82)49-13-11-46(34-55(49)89-47-32-41-17-21-67-60(41)69-37-47)76-24-22-75(23-25-76)39-42-16-20-64(2,3)36-50(42)40-6-8-43(65)9-7-40/h6-15,17,21,32-35,37,44,68H,5,16,18-20,22-31,36,38-39H2,1-4H3,(H2,66,81)(H,67,69)(H,74,82)(H2,70,71,73).

What are the key properties of 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 1265.90 g/mol, XLogP of 9.38, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetyl]piperazin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 172677080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).