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

C46H60N10O4S — CID 156817334

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

(3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 156817334) has the molecular formula C46H60N10O4S and a molecular weight of 849.12 g/mol. Its IUPAC name is (3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• PubChem CID: 156817334
• Molecular Formula: C46H60N10O4S
• Molecular Weight: 849.12 g/mol
• Exact Mass: 848.45
• IUPAC Name: (3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• SMILES: Cc1cnc(NC2CCC(NCC3CCN(CCNCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)nc1-c1cnn(C)c1CC1CC1
• InChI: InChI=1S/C46H60N10O4S/c1-29-22-49-46(53-43(29)36-25-50-54(2)40(36)21-30-3-4-30)51-34-9-7-33(8-10-34)48-24-32-15-18-55(19-16-32)20-17-47-23-31-5-11-35(12-6-31)60-27-41-37-26-56(45(59)38(37)28-61-41)39-13-14-42(57)52-44(39)58/h5-6,11-12,22,25,28,30,32-34,39,47-48H,3-4,7-10,13-21,23-24,26-27H2,1-2H3,(H,49,51,53)(H,52,57,58)/t33?,34?,39-/m0/s1
• InChIKey: JYHIAZZXLDOATA-BPTXGFMVSA-N
• XLogP: 5.35
• TPSA: 158.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.12
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 156817334) is (3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is Cc1cnc(NC2CCC(NCC3CCN(CCNCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)CC2)nc1-c1cnn(C)c1CC1CC1.

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

The InChIKey is JYHIAZZXLDOATA-BPTXGFMVSA-N. The full InChI is InChI=1S/C46H60N10O4S/c1-29-22-49-46(53-43(29)36-25-50-54(2)40(36)21-30-3-4-30)51-34-9-7-33(8-10-34)48-24-32-15-18-55(19-16-32)20-17-47-23-31-5-11-35(12-6-31)60-27-41-37-26-56(45(59)38(37)28-61-41)39-13-14-42(57)52-44(39)58/h5-6,11-12,22,25,28,30,32-34,39,47-48H,3-4,7-10,13-21,23-24,26-27H2,1-2H3,(H,49,51,53)(H,52,57,58)/t33?,34?,39-/m0/s1.

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

(3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 849.12 g/mol, XLogP of 5.35, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[4-[[2-[4-[[[4-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidin-1-yl]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 156817334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).