2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione

C46H50F2N10O5S — CID 153351477

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C46H50F2N10O5S/c1-27(2)57-28(3)51-42-32(47)22-30(23-35(42)57)41-33(48)25-50-46(54-41)52-37-15-13-29(24-49-37)26-55-17-19-56(20-18-55)39(60)12-7-5-4-6-8-21-64-36-11-9-10-31-40(36)45(63)58(44(31)62)34-14-16-38(59)53-43(34)61/h9-11,13,15,22-25,27,34H,4-8,12,14,16-21,26H2,1-3H3,(H,53,59,61)(H,49,50,52,54)
InChIKeyCCFUYAXHWGMVQY-UHFFFAOYSA-N
MW893.03 g/mol
LogP6.98
Rot. Bonds16

About 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione (PubChem CID 153351477) has the molecular formula C46H50F2N10O5S and a molecular weight of 893.03 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione
PubChem CID153351477
Molecular FormulaC46H50F2N10O5S
Molecular Weight893.03 g/mol
Exact Mass892.37
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C46H50F2N10O5S/c1-27(2)57-28(3)51-42-32(47)22-30(23-35(42)57)41-33(48)25-50-46(54-41)52-37-15-13-29(24-49-37)26-55-17-19-56(20-18-55)39(60)12-7-5-4-6-8-21-64-36-11-9-10-31-40(36)45(63)58(44(31)62)34-14-16-38(59)53-43(34)61/h9-11,13,15,22-25,27,34H,4-8,12,14,16-21,26H2,1-3H3,(H,53,59,61)(H,49,50,52,54)
InChIKeyCCFUYAXHWGMVQY-UHFFFAOYSA-N
XLogP6.98
TPSA175.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.03
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione (CID 153351477) is 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione?
The InChIKey is CCFUYAXHWGMVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N10O5S/c1-27(2)57-28(3)51-42-32(47)22-30(23-35(42)57)41-33(48)25-50-46(54-41)52-37-15-13-29(24-49-37)26-55-17-19-56(20-18-55)39(60)12-7-5-4-6-8-21-64-36-11-9-10-31-40(36)45(63)58(44(31)62)34-14-16-38(59)53-43(34)61/h9-11,13,15,22-25,27,34H,4-8,12,14,16-21,26H2,1-3H3,(H,53,59,61)(H,49,50,52,54).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione has a molecular weight of 893.03 g/mol, XLogP of 6.98, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 153351477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).