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

C42H42F2N10O5S — CID 153351500

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C42H42F2N10O5S/c1-23(2)53-24(3)47-38-28(43)18-26(19-31(38)53)37-29(44)21-46-42(50-37)48-33-11-9-25(20-45-33)22-51-13-15-52(16-14-51)35(56)8-5-17-60-32-7-4-6-27-36(32)41(59)54(40(27)58)30-10-12-34(55)49-39(30)57/h4,6-7,9,11,18-21,23,30H,5,8,10,12-17,22H2,1-3H3,(H,49,55,57)(H,45,46,48,50)
InChIKeySJWVRXNVYGGYAW-UHFFFAOYSA-N
MW836.93 g/mol
LogP5.42
Rot. Bonds12

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

2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione (PubChem CID 153351500) has the molecular formula C42H42F2N10O5S and a molecular weight of 836.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione
PubChem CID153351500
Molecular FormulaC42H42F2N10O5S
Molecular Weight836.93 g/mol
Exact Mass836.30
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCSc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C42H42F2N10O5S/c1-23(2)53-24(3)47-38-28(43)18-26(19-31(38)53)37-29(44)21-46-42(50-37)48-33-11-9-25(20-45-33)22-51-13-15-52(16-14-51)35(56)8-5-17-60-32-7-4-6-27-36(32)41(59)54(40(27)58)30-10-12-34(55)49-39(30)57/h4,6-7,9,11,18-21,23,30H,5,8,10,12-17,22H2,1-3H3,(H,49,55,57)(H,45,46,48,50)
InChIKeySJWVRXNVYGGYAW-UHFFFAOYSA-N
XLogP5.42
TPSA175.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.93
LogP ≤ 55.42
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-[4-[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]-4-oxobutyl]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-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione (CID 153351500) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCSc6cccc7c6C(=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-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione?
The InChIKey is SJWVRXNVYGGYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N10O5S/c1-23(2)53-24(3)47-38-28(43)18-26(19-31(38)53)37-29(44)21-46-42(50-37)48-33-11-9-25(20-45-33)22-51-13-15-52(16-14-51)35(56)8-5-17-60-32-7-4-6-27-36(32)41(59)54(40(27)58)30-10-12-34(55)49-39(30)57/h4,6-7,9,11,18-21,23,30H,5,8,10,12-17,22H2,1-3H3,(H,49,55,57)(H,45,46,48,50).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione has a molecular weight of 836.93 g/mol, XLogP of 5.42, 12 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-[4-[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]-4-oxobutyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 153351500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).