4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H50N10O8S2 — CID 171585927

About 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171585927) has the molecular formula C46H50N10O8S2 and a molecular weight of 935.10 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171585927
• Molecular Formula: C46H50N10O8S2
• Molecular Weight: 935.10 g/mol
• Exact Mass: 934.33
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(Nc3ncccn3)cs2)C1
• InChI: InChI=1S/C46H50N10O8S2/c1-46(2)10-8-31(38(24-46)42-21-32(29-65-42)52-45-48-11-3-12-49-45)27-54-14-16-55(17-15-54)33-4-6-37(41(22-33)64-34-20-30-9-13-47-43(30)51-25-34)44(57)53-66(60,61)36-5-7-39(40(23-36)56(58)59)50-26-35-28-62-18-19-63-35/h3-7,9,11-13,20-23,25,29,35,50H,8,10,14-19,24,26-28H2,1-2H3,(H,47,51)(H,53,57)(H,48,49,52)
• InChIKey: YZLNHGGIWJNOGV-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 219.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.10
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171585927) is 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(Nc3ncccn3)cs2)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is YZLNHGGIWJNOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N10O8S2/c1-46(2)10-8-31(38(24-46)42-21-32(29-65-42)52-45-48-11-3-12-49-45)27-54-14-16-55(17-15-54)33-4-6-37(41(22-33)64-34-20-30-9-13-47-43(30)51-25-34)44(57)53-66(60,61)36-5-7-39(40(23-36)56(58)59)50-26-35-28-62-18-19-63-35/h3-7,9,11-13,20-23,25,29,35,50H,8,10,14-19,24,26-28H2,1-2H3,(H,47,51)(H,53,57)(H,48,49,52).

What are the key properties of 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 935.10 g/mol, XLogP of 7.59, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-[4-(pyrimidin-2-ylamino)thiophen-2-yl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171585927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).