(3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H52ClN9O5 — CID 164865277

About (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164865277) has the molecular formula C47H52ClN9O5 and a molecular weight of 858.44 g/mol. Its IUPAC name is (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164865277
• Molecular Formula: C47H52ClN9O5
• Molecular Weight: 858.44 g/mol
• Exact Mass: 857.38
• IUPAC Name: (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(N4CCN(CCCCCC(=O)N5CCC(Nc6ncnc7[nH]cc(Cc8ccc(Oc9ccccc9)cc8Cl)c67)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H52ClN9O5/c48-39-27-37(62-36-7-3-1-4-8-36)12-10-31(39)25-32-28-49-44-43(32)45(51-30-50-44)52-34-16-19-56(20-17-34)42(59)9-5-2-6-18-54-21-23-55(24-22-54)35-11-13-38-33(26-35)29-57(47(38)61)40-14-15-41(58)53-46(40)60/h1,3-4,7-8,10-13,26-28,30,34,40H,2,5-6,9,14-25,29H2,(H,53,58,60)(H2,49,50,51,52)/t40-/m0/s1
• InChIKey: GFFFNHIKEXYRQT-FAIXQHPJSA-N
• XLogP: 6.54
• TPSA: 156.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.44
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164865277) is (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CCCCCC(=O)N5CCC(Nc6ncnc7[nH]cc(Cc8ccc(Oc9ccccc9)cc8Cl)c67)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GFFFNHIKEXYRQT-FAIXQHPJSA-N. The full InChI is InChI=1S/C47H52ClN9O5/c48-39-27-37(62-36-7-3-1-4-8-36)12-10-31(39)25-32-28-49-44-43(32)45(51-30-50-44)52-34-16-19-56(20-17-34)42(59)9-5-2-6-18-54-21-23-55(24-22-54)35-11-13-38-33(26-35)29-57(47(38)61)40-14-15-41(58)53-46(40)60/h1,3-4,7-8,10-13,26-28,30,34,40H,2,5-6,9,14-25,29H2,(H,53,58,60)(H2,49,50,51,52)/t40-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 858.44 g/mol, XLogP of 6.54, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[6-[4-[[5-[(2-chloro-4-phenoxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-6-oxohexyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164865277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).