3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea

C76H100ClFN20O8S2 — CID 167068471

About 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea

3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea (PubChem CID 167068471) has the molecular formula C76H100ClFN20O8S2 and a molecular weight of 1540.35 g/mol. Its IUPAC name is 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea
• PubChem CID: 167068471
• Molecular Formula: C76H100ClFN20O8S2
• Molecular Weight: 1540.35 g/mol
• Exact Mass: 1538.71
• IUPAC Name: 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1N(Cc1cc2c(s1)C(=O)N(C1CCC(=O)NC1=O)C2)C(=O)NCCCCCCCCNC1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1
• InChI: InChI=1S/C76H100ClFN20O8S2/c1-94-61(31-44-13-14-44)54(37-86-94)65-56(77)39-83-73(92-65)88-50-19-15-48(16-20-50)79-27-9-5-3-4-6-12-30-82-76(106)98(43-53-33-47-42-97(72(104)68(47)108-53)59-24-26-64(100)91-70(59)102)60-34-45(60)35-62-55(38-87-95(62)2)66-57(78)40-84-74(93-66)89-51-21-17-49(18-22-51)80-28-10-7-8-11-29-81-75(105)85-36-52-32-46-41-96(71(103)67(46)107-52)58-23-25-63(99)90-69(58)101/h32-33,37-40,44-45,48-51,58-60,79-80H,3-31,34-36,41-43H2,1-2H3,(H,82,106)(H2,81,85,105)(H,83,88,92)(H,84,89,93)(H,90,99,101)(H,91,100,102)
• InChIKey: OMLBFMDSLYGCMW-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 341.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1540.35
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea?

The IUPAC name of 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea (CID 167068471) is 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea.

What is the SMILES notation for 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea?

The canonical SMILES for 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea is Cn1ncc(-c2nc(NC3CCC(NCCCCCCNC(=O)NCc4cc5c(s4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2F)c1CC1CC1N(Cc1cc2c(s1)C(=O)N(C1CCC(=O)NC1=O)C2)C(=O)NCCCCCCCCNC1CCC(Nc2ncc(Cl)c(-c3cnn(C)c3CC3CC3)n2)CC1.

What is the InChIKey of 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea?

The InChIKey is OMLBFMDSLYGCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H100ClFN20O8S2/c1-94-61(31-44-13-14-44)54(37-86-94)65-56(77)39-83-73(92-65)88-50-19-15-48(16-20-50)79-27-9-5-3-4-6-12-30-82-76(106)98(43-53-33-47-42-97(72(104)68(47)108-53)59-24-26-64(100)91-70(59)102)60-34-45(60)35-62-55(38-87-95(62)2)66-57(78)40-84-74(93-66)89-51-21-17-49(18-22-51)80-28-10-7-8-11-29-81-75(105)85-36-52-32-46-41-96(71(103)67(46)107-52)58-23-25-63(99)90-69(58)101/h32-33,37-40,44-45,48-51,58-60,79-80H,3-31,34-36,41-43H2,1-2H3,(H,82,106)(H2,81,85,105)(H,83,88,92)(H,84,89,93)(H,90,99,101)(H,91,100,102).

What are the key properties of 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea?

3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea has a molecular weight of 1540.35 g/mol, XLogP of 9.33, 35 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]octyl]-1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-1-[2-[[4-[2-[[4-[6-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methylcarbamoylamino]hexylamino]cyclohexyl]amino]-5-fluoropyrimidin-4-yl]-1-methylpyrazol-5-yl]methyl]cyclopropyl]urea is sourced from PubChem (CID 167068471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).