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

C37H41FN8O4S — CID 166681513

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

3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 166681513) has the molecular formula C37H41FN8O4S and a molecular weight of 712.85 g/mol. Its IUPAC name is 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• PubChem CID: 166681513
• Molecular Formula: C37H41FN8O4S
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.30
• IUPAC Name: 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2F)c1CC1CC1
• InChI: InChI=1S/C37H41FN8O4S/c1-45-31(14-21-2-3-21)26(16-41-45)34-29(38)17-40-37(44-34)42-24-8-6-23(7-9-24)39-15-22-4-10-25(11-5-22)50-19-32-27-18-46(36(49)28(27)20-51-32)30-12-13-33(47)43-35(30)48/h4-5,10-11,16-17,20-21,23-24,30,39H,2-3,6-9,12-15,18-19H2,1H3,(H,40,42,44)(H,43,47,48)
• InChIKey: LYWCCBDFULHWOO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 166681513) is 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]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-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCc4ccc(OCc5scc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2F)c1CC1CC1.

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

The InChIKey is LYWCCBDFULHWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O4S/c1-45-31(14-21-2-3-21)26(16-41-45)34-29(38)17-40-37(44-34)42-24-8-6-23(7-9-24)39-15-22-4-10-25(11-5-22)50-19-32-27-18-46(36(49)28(27)20-51-32)30-12-13-33(47)43-35(30)48/h4-5,10-11,16-17,20-21,23-24,30,39H,2-3,6-9,12-15,18-19H2,1H3,(H,40,42,44)(H,43,47,48).

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

3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 712.85 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 166681513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).