2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione

C41H40F2N10O5S — CID 153351541

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C41H40F2N10O5S/c1-22(2)52-23(3)46-37-27(42)17-25(18-30(37)52)36-28(43)20-45-41(49-36)47-32-9-7-24(19-44-32)21-50-12-14-51(15-13-50)34(55)11-16-59-31-6-4-5-26-35(31)40(58)53(39(26)57)29-8-10-33(54)48-38(29)56/h4-7,9,17-20,22,29H,8,10-16,21H2,1-3H3,(H,48,54,56)(H,44,45,47,49)
InChIKeyRFBAUTXZMCNOPB-UHFFFAOYSA-N
MW822.90 g/mol
LogP5.03
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione (PubChem CID 153351541) has the molecular formula C41H40F2N10O5S and a molecular weight of 822.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione
PubChem CID153351541
Molecular FormulaC41H40F2N10O5S
Molecular Weight822.90 g/mol
Exact Mass822.29
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C41H40F2N10O5S/c1-22(2)52-23(3)46-37-27(42)17-25(18-30(37)52)36-28(43)20-45-41(49-36)47-32-9-7-24(19-44-32)21-50-12-14-51(15-13-50)34(55)11-16-59-31-6-4-5-26-35(31)40(58)53(39(26)57)29-8-10-33(54)48-38(29)56/h4-7,9,17-20,22,29H,8,10-16,21H2,1-3H3,(H,48,54,56)(H,44,45,47,49)
InChIKeyRFBAUTXZMCNOPB-UHFFFAOYSA-N
XLogP5.03
TPSA175.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.90
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]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-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione (CID 153351541) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCSc6cccc7c6C(=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-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione?
The InChIKey is RFBAUTXZMCNOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F2N10O5S/c1-22(2)52-23(3)46-37-27(42)17-25(18-30(37)52)36-28(43)20-45-41(49-36)47-32-9-7-24(19-44-32)21-50-12-14-51(15-13-50)34(55)11-16-59-31-6-4-5-26-35(31)40(58)53(39(26)57)29-8-10-33(54)48-38(29)56/h4-7,9,17-20,22,29H,8,10-16,21H2,1-3H3,(H,48,54,56)(H,44,45,47,49).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione has a molecular weight of 822.90 g/mol, XLogP of 5.03, 11 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-[3-[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]-3-oxopropyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 153351541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).