2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide

C44H48F2N12O5 — CID 138498323

IUPAC2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNC(=O)CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C44H48F2N12O5/c1-25(2)57-26(3)51-40-30(45)19-28(20-34(40)57)39-31(46)22-50-44(54-39)52-35-11-9-27(21-49-35)24-56-17-15-55(16-18-56)14-5-4-13-47-37(60)23-48-32-8-6-7-29-38(32)43(63)58(42(29)62)33-10-12-36(59)53-41(33)61/h6-9,11,19-22,25,33,48H,4-5,10,12-18,23-24H2,1-3H3,(H,47,60)(H,53,59,61)(H,49,50,52,54)
InChIKeyDUWSRWBWNVKYHS-UHFFFAOYSA-N
MW862.94 g/mol
LogP4.33
Rot. Bonds15

About 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide

2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide (PubChem CID 138498323) has the molecular formula C44H48F2N12O5 and a molecular weight of 862.94 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide.

Molecular Properties

Compound Name2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide
PubChem CID138498323
Molecular FormulaC44H48F2N12O5
Molecular Weight862.94 g/mol
Exact Mass862.38
IUPAC Name2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNC(=O)CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C44H48F2N12O5/c1-25(2)57-26(3)51-40-30(45)19-28(20-34(40)57)39-31(46)22-50-44(54-39)52-35-11-9-27(21-49-35)24-56-17-15-55(16-18-56)14-5-4-13-47-37(60)23-48-32-8-6-7-29-38(32)43(63)58(42(29)62)33-10-12-36(59)53-41(33)61/h6-9,11,19-22,25,33,48H,4-5,10,12-18,23-24H2,1-3H3,(H,47,60)(H,53,59,61)(H,49,50,52,54)
InChIKeyDUWSRWBWNVKYHS-UHFFFAOYSA-N
XLogP4.33
TPSA199.68 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.94
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide?
The IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide (CID 138498323) is 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide.
What is the SMILES notation for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide?
The canonical SMILES for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNC(=O)CNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide?
The InChIKey is DUWSRWBWNVKYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N12O5/c1-25(2)57-26(3)51-40-30(45)19-28(20-34(40)57)39-31(46)22-50-44(54-39)52-35-11-9-27(21-49-35)24-56-17-15-55(16-18-56)14-5-4-13-47-37(60)23-48-32-8-6-7-29-38(32)43(63)58(42(29)62)33-10-12-36(59)53-41(33)61/h6-9,11,19-22,25,33,48H,4-5,10,12-18,23-24H2,1-3H3,(H,47,60)(H,53,59,61)(H,49,50,52,54).
What are the key properties of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide?
2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide has a molecular weight of 862.94 g/mol, XLogP of 4.33, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[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]butyl]acetamide is sourced from PubChem (CID 138498323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).