6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane

C46H74N10O7S — CID 145274837

About 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane

6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane (PubChem CID 145274837) has the molecular formula C46H74N10O7S and a molecular weight of 911.23 g/mol. Its IUPAC name is 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane.

Molecular Properties

• Compound Name: 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane
• PubChem CID: 145274837
• Molecular Formula: C46H74N10O7S
• Molecular Weight: 911.23 g/mol
• Exact Mass: 910.55
• IUPAC Name: 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane
• SMILES: C=CN(C/C(CC)=C(/C)NC=O)C1CCC(=O)NC1=O.CC.CCOCCOCCN1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)C(C)(C)C)CC1
• InChI: InChI=1S/C30H47N7O4S.C14H21N3O3.C2H6/c1-7-39-17-18-40-16-14-37-12-10-36(11-13-37)9-8-15-41-26-20-25-24(19-27(26)42(38)30(4,5)6)29(32-21-31-25)33-28-22(2)23(3)34-35-28;1-4-11(10(3)15-9-18)8-17(5-2)12-6-7-13(19)16-14(12)20;1-2/h19-21H,7-18H2,1-6H3,(H2,31,32,33,34,35);5,9,12H,2,4,6-8H2,1,3H3,(H,15,18)(H,16,19,20);1-2H3/b;11-10-
• InChIKey: WFOFLDHYPGNJPZ-HADILQTOSA-N
• XLogP: 5.75
• TPSA: 196.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.23
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane?

The IUPAC name of 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane (CID 145274837) is 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane.

What is the SMILES notation for 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane?

The canonical SMILES for 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane is C=CN(C/C(CC)=C(/C)NC=O)C1CCC(=O)NC1=O.CC.CCOCCOCCN1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)C(C)(C)C)CC1.

What is the InChIKey of 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane?

The InChIKey is WFOFLDHYPGNJPZ-HADILQTOSA-N. The full InChI is InChI=1S/C30H47N7O4S.C14H21N3O3.C2H6/c1-7-39-17-18-40-16-14-37-12-10-36(11-13-37)9-8-15-41-26-20-25-24(19-27(26)42(38)30(4,5)6)29(32-21-31-25)33-28-22(2)23(3)34-35-28;1-4-11(10(3)15-9-18)8-17(5-2)12-6-7-13(19)16-14(12)20;1-2/h19-21H,7-18H2,1-6H3,(H2,31,32,33,34,35);5,9,12H,2,4,6-8H2,1,3H3,(H,15,18)(H,16,19,20);1-2H3/b;11-10-;.

What are the key properties of 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane?

6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane has a molecular weight of 911.23 g/mol, XLogP of 5.75, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butylsulfinyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-[3-[4-[2-(2-ethoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinazolin-4-amine;N-[(Z)-3-[[(2,6-dioxopiperidin-3-yl)-ethenylamino]methyl]pent-2-en-2-yl]formamide;ethane is sourced from PubChem (CID 145274837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).