(3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

C44H56ClN9O4S — CID 146319716

About (3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione

(3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 146319716) has the molecular formula C44H56ClN9O4S and a molecular weight of 842.51 g/mol. Its IUPAC name is (3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]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-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• PubChem CID: 146319716
• Molecular Formula: C44H56ClN9O4S
• Molecular Weight: 842.51 g/mol
• Exact Mass: 841.39
• IUPAC Name: (3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCCCCCNCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C44H56ClN9O4S/c1-53-38(21-28-7-8-28)33(23-49-53)41-36(45)24-48-44(52-41)50-31-13-11-30(12-14-31)47-20-6-4-2-3-5-19-46-22-29-9-15-32(16-10-29)58-26-39-34-25-54(43(57)35(34)27-59-39)37-17-18-40(55)51-42(37)56/h9-10,15-16,23-24,27-28,30-31,37,46-47H,2-8,11-14,17-22,25-26H2,1H3,(H,48,50,52)(H,51,55,56)/t30?,31?,37-/m0/s1
• InChIKey: PZSXAUWEJQZMSS-IFIUYEPMSA-N
• XLogP: 6.94
• TPSA: 155.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.51
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]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-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 146319716) is (3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]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-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]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-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCCCCCCCNCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of (3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?

The InChIKey is PZSXAUWEJQZMSS-IFIUYEPMSA-N. The full InChI is InChI=1S/C44H56ClN9O4S/c1-53-38(21-28-7-8-28)33(23-49-53)41-36(45)24-48-44(52-41)50-31-13-11-30(12-14-31)47-20-6-4-2-3-5-19-46-22-29-9-15-32(16-10-29)58-26-39-34-25-54(43(57)35(34)27-59-39)37-17-18-40(55)51-42(37)56/h9-10,15-16,23-24,27-28,30-31,37,46-47H,2-8,11-14,17-22,25-26H2,1H3,(H,48,50,52)(H,51,55,56)/t30?,31?,37-/m0/s1.

What are the key properties of (3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione?

(3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione has a molecular weight of 842.51 g/mol, XLogP of 6.94, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[4-[[7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 146319716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).