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

C45H58ClN9O7S — CID 146319717

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

(3S)-3-[3-[[4-[[2-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (PubChem CID 146319717) has the molecular formula C45H58ClN9O7S and a molecular weight of 904.53 g/mol. Its IUPAC name is (3S)-3-[3-[[4-[[2-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• PubChem CID: 146319717
• Molecular Formula: C45H58ClN9O7S
• Molecular Weight: 904.53 g/mol
• Exact Mass: 903.39
• IUPAC Name: (3S)-3-[3-[[4-[[2-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCOCCOCCOCCNCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C45H58ClN9O7S/c1-54-39(22-29-2-3-29)34(24-50-54)42-37(46)25-49-45(53-42)51-32-8-6-31(7-9-32)48-15-17-60-19-21-61-20-18-59-16-14-47-23-30-4-10-33(11-5-30)62-27-40-35-26-55(44(58)36(35)28-63-40)38-12-13-41(56)52-43(38)57/h4-5,10-11,24-25,28-29,31-32,38,47-48H,2-3,6-9,12-23,26-27H2,1H3,(H,49,51,53)(H,52,56,57)/t31?,32?,38-/m0/s1
• InChIKey: NKZCEJOPRWMSRE-GUOWLCCSSA-N
• XLogP: 5.04
• TPSA: 183.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione (CID 146319717) is (3S)-3-[3-[[4-[[2-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]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 (3S)-3-[3-[[4-[[2-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenoxy]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCCOCCOCCOCCNCc4ccc(OCc5scc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)cc4)CC3)ncc2Cl)c1CC1CC1.

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

The InChIKey is NKZCEJOPRWMSRE-GUOWLCCSSA-N. The full InChI is InChI=1S/C45H58ClN9O7S/c1-54-39(22-29-2-3-29)34(24-50-54)42-37(46)25-49-45(53-42)51-32-8-6-31(7-9-32)48-15-17-60-19-21-61-20-18-59-16-14-47-23-30-4-10-33(11-5-30)62-27-40-35-26-55(44(58)36(35)28-63-40)38-12-13-41(56)52-43(38)57/h4-5,10-11,24-25,28-29,31-32,38,47-48H,2-3,6-9,12-23,26-27H2,1H3,(H,49,51,53)(H,52,56,57)/t31?,32?,38-/m0/s1.

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

(3S)-3-[3-[[4-[[2-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]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 904.53 g/mol, XLogP of 5.04, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[4-[[2-[2-[2-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]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 146319717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).