3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

C43H54ClN9O6S — CID 146345155

About 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 146345155) has the molecular formula C43H54ClN9O6S and a molecular weight of 860.48 g/mol. Its IUPAC name is 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• PubChem CID: 146345155
• Molecular Formula: C43H54ClN9O6S
• Molecular Weight: 860.48 g/mol
• Exact Mass: 859.36
• IUPAC Name: 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCOCCOCCNCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C43H54ClN9O6S/c1-52-37(20-27-2-3-27)32(22-48-52)40-35(44)23-47-43(51-40)49-30-8-6-29(7-9-30)46-15-17-58-19-18-57-16-14-45-21-28-4-10-31(11-5-28)59-25-38-33-24-53(42(56)34(33)26-60-38)36-12-13-39(54)50-41(36)55/h4-5,10-11,22-23,26-27,29-30,36,45-46H,2-3,6-9,12-21,24-25H2,1H3,(H,47,49,51)(H,50,54,55)
• InChIKey: IEWSYAPWTGJZPO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 173.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.48
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 146345155) is 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCCOCCOCCNCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?

The InChIKey is IEWSYAPWTGJZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54ClN9O6S/c1-52-37(20-27-2-3-27)32(22-48-52)40-35(44)23-47-43(51-40)49-30-8-6-29(7-9-30)46-15-17-58-19-18-57-16-14-45-21-28-4-10-31(11-5-28)59-25-38-33-24-53(42(56)34(33)26-60-38)36-12-13-39(54)50-41(36)55/h4-5,10-11,22-23,26-27,29-30,36,45-46H,2-3,6-9,12-21,24-25H2,1H3,(H,47,49,51)(H,50,54,55).

What are the key properties of 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?

3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 860.48 g/mol, XLogP of 5.02, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 146345155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).