2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C80H104F2N20O12S — CID 167068484

About 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 167068484) has the molecular formula C80H104F2N20O12S and a molecular weight of 1607.90 g/mol. Its IUPAC name is 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 167068484
• Molecular Formula: C80H104F2N20O12S
• Molecular Weight: 1607.90 g/mol
• Exact Mass: 1606.78
• IUPAC Name: 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)N(Cc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)c4nc(NC5CCC(NCC(=O)NCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc(-c5cnn(C)c5CC5CC5)c4F)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C80H104F2N20O12S/c1-98-62(38-47-12-13-47)56(41-89-98)69-58(81)43-88-78(95-69)91-52-20-16-50(17-21-52)83-28-7-5-3-4-6-8-29-86-80(111)101(46-54-40-49-45-100(77(110)71(49)115-54)60-24-26-64(103)93-73(60)106)72-68(82)70(57-42-90-99(2)63(57)39-48-14-15-48)96-79(97-72)92-53-22-18-51(19-23-53)87-44-66(105)85-31-33-113-35-37-114-36-34-112-32-30-84-59-11-9-10-55-67(59)76(109)102(75(55)108)61-25-27-65(104)94-74(61)107/h9-11,40-43,47-48,50-53,60-61,83-84,87H,3-8,12-39,44-46H2,1-2H3,(H,85,105)(H,86,111)(H,88,91,95)(H,92,96,97)(H,93,103,106)(H,94,104,107)
• InChIKey: DQQSBJJBINGZEF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 386.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1607.90
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 167068484) is 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCNC(=O)N(Cc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)c4nc(NC5CCC(NCC(=O)NCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc(-c5cnn(C)c5CC5CC5)c4F)CC3)ncc2F)c1CC1CC1.

What is the InChIKey of 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is DQQSBJJBINGZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H104F2N20O12S/c1-98-62(38-47-12-13-47)56(41-89-98)69-58(81)43-88-78(95-69)91-52-20-16-50(17-21-52)83-28-7-5-3-4-6-8-29-86-80(111)101(46-54-40-49-45-100(77(110)71(49)115-54)60-24-26-64(103)93-73(60)106)72-68(82)70(57-42-90-99(2)63(57)39-48-14-15-48)96-79(97-72)92-53-22-18-51(19-23-53)87-44-66(105)85-31-33-113-35-37-114-36-34-112-32-30-84-59-11-9-10-55-67(59)76(109)102(75(55)108)61-25-27-65(104)94-74(61)107/h9-11,40-43,47-48,50-53,60-61,83-84,87H,3-8,12-39,44-46H2,1-2H3,(H,85,105)(H,86,111)(H,88,91,95)(H,92,96,97)(H,93,103,106)(H,94,104,107).

What are the key properties of 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1607.90 g/mol, XLogP of 7.14, 41 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-6-[8-[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]octylcarbamoyl-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 167068484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).