2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione

C45H48F2N10O5S — CID 153351546

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C45H48F2N10O5S/c1-26(2)56-27(3)50-41-31(46)21-29(22-34(41)56)40-32(47)24-49-45(53-40)51-36-14-12-28(23-48-36)25-54-16-18-55(19-17-54)38(59)11-6-4-5-7-20-63-35-10-8-9-30-39(35)44(62)57(43(30)61)33-13-15-37(58)52-42(33)60/h8-10,12,14,21-24,26,33H,4-7,11,13,15-20,25H2,1-3H3,(H,52,58,60)(H,48,49,51,53)
InChIKeyLYSDZLUFLATCDP-UHFFFAOYSA-N
MW879.01 g/mol
LogP6.59
Rot. Bonds15

About 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione (PubChem CID 153351546) has the molecular formula C45H48F2N10O5S and a molecular weight of 879.01 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione
PubChem CID153351546
Molecular FormulaC45H48F2N10O5S
Molecular Weight879.01 g/mol
Exact Mass878.35
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C45H48F2N10O5S/c1-26(2)56-27(3)50-41-31(46)21-29(22-34(41)56)40-32(47)24-49-45(53-40)51-36-14-12-28(23-48-36)25-54-16-18-55(19-17-54)38(59)11-6-4-5-7-20-63-35-10-8-9-30-39(35)44(62)57(43(30)61)33-13-15-37(58)52-42(33)60/h8-10,12,14,21-24,26,33H,4-7,11,13,15-20,25H2,1-3H3,(H,52,58,60)(H,48,49,51,53)
InChIKeyLYSDZLUFLATCDP-UHFFFAOYSA-N
XLogP6.59
TPSA175.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.01
LogP ≤ 56.59
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-[7-[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]-7-oxoheptyl]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-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione (CID 153351546) is 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCCSc6cccc7c6C(=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-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione?
The InChIKey is LYSDZLUFLATCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N10O5S/c1-26(2)56-27(3)50-41-31(46)21-29(22-34(41)56)40-32(47)24-49-45(53-40)51-36-14-12-28(23-48-36)25-54-16-18-55(19-17-54)38(59)11-6-4-5-7-20-63-35-10-8-9-30-39(35)44(62)57(43(30)61)33-13-15-37(58)52-42(33)60/h8-10,12,14,21-24,26,33H,4-7,11,13,15-20,25H2,1-3H3,(H,52,58,60)(H,48,49,51,53).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione has a molecular weight of 879.01 g/mol, XLogP of 6.59, 15 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-[7-[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]-7-oxoheptyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 153351546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).