N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane

C52H71N7O5S — CID 142285602

About N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane (PubChem CID 142285602) has the molecular formula C52H71N7O5S and a molecular weight of 906.25 g/mol. Its IUPAC name is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane.

Molecular Properties

• Compound Name: N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane
• PubChem CID: 142285602
• Molecular Formula: C52H71N7O5S
• Molecular Weight: 906.25 g/mol
• Exact Mass: 905.52
• IUPAC Name: N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane
• SMILES: CC.CCCC.Cc1ccc(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c(N)c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)cc1
• InChI: InChI=1S/C46H55N7O5S.C4H10.C2H6/c1-31-4-6-33(7-5-31)40-27-46(2,3)16-12-35(40)30-52-18-20-53(21-19-52)36-8-10-39(43(25-36)58-37-24-34-13-17-48-44(34)50-29-37)45(54)51-59(55,56)38-9-11-42(41(47)26-38)49-28-32-14-22-57-23-15-32;1-3-4-2;1-2/h4-11,13,17,24-26,29,32,49H,12,14-16,18-23,27-28,30,47H2,1-3H3,(H,48,50)(H,51,54);3-4H2,1-2H3;1-2H3
• InChIKey: WBUNXPIKERYPDK-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 154.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.25
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane?

The IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane (CID 142285602) is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane.

What is the SMILES notation for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane?

The canonical SMILES for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane is CC.CCCC.Cc1ccc(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c(N)c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)cc1.

What is the InChIKey of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane?

The InChIKey is WBUNXPIKERYPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N7O5S.C4H10.C2H6/c1-31-4-6-33(7-5-31)40-27-46(2,3)16-12-35(40)30-52-18-20-53(21-19-52)36-8-10-39(43(25-36)58-37-24-34-13-17-48-44(34)50-29-37)45(54)51-59(55,56)38-9-11-42(41(47)26-38)49-28-32-14-22-57-23-15-32;1-3-4-2;1-2/h4-11,13,17,24-26,29,32,49H,12,14-16,18-23,27-28,30,47H2,1-3H3,(H,48,50)(H,51,54);3-4H2,1-2H3;1-2H3.

What are the key properties of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane?

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane has a molecular weight of 906.25 g/mol, XLogP of 10.82, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;butane;ethane is sourced from PubChem (CID 142285602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).