N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide

C47H55F2N11O6 — CID 142371949

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide
SMILESCc1nc2c(F)cc(-c3nc(NC4=CC=C(CN5CCN(C(=O)CCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7O)CC5)C(C)N4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H55F2N11O6/c1-26(2)59-28(4)52-43-32(48)22-30(23-36(43)59)42-33(49)24-50-47(56-42)54-37-16-14-29(27(3)51-37)25-57-18-20-58(21-19-57)40(63)13-8-6-5-7-12-38(61)53-34-11-9-10-31-41(34)46(66)60(45(31)65)35-15-17-39(62)55-44(35)64/h9-11,14,16,22-24,26-27,35,45,51,65H,5-8,12-13,15,17-21,25H2,1-4H3,(H,53,61)(H,50,54,56)(H,55,62,64)
InChIKeyAWVPNBRFSZITPQ-UHFFFAOYSA-N
MW908.02 g/mol
LogP5.21
Rot. Bonds15

About N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide (PubChem CID 142371949) has the molecular formula C47H55F2N11O6 and a molecular weight of 908.02 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide
PubChem CID142371949
Molecular FormulaC47H55F2N11O6
Molecular Weight908.02 g/mol
Exact Mass907.43
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide
SMILESCc1nc2c(F)cc(-c3nc(NC4=CC=C(CN5CCN(C(=O)CCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7O)CC5)C(C)N4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H55F2N11O6/c1-26(2)59-28(4)52-43-32(48)22-30(23-36(43)59)42-33(49)24-50-47(56-42)54-37-16-14-29(27(3)51-37)25-57-18-20-58(21-19-57)40(63)13-8-6-5-7-12-38(61)53-34-11-9-10-31-41(34)46(66)60(45(31)65)35-15-17-39(62)55-44(35)64/h9-11,14,16,22-24,26-27,35,45,51,65H,5-8,12-13,15,17-21,25H2,1-4H3,(H,53,61)(H,50,54,56)(H,55,62,64)
InChIKeyAWVPNBRFSZITPQ-UHFFFAOYSA-N
XLogP5.21
TPSA207.02 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.02
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide (CID 142371949) is N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide is Cc1nc2c(F)cc(-c3nc(NC4=CC=C(CN5CCN(C(=O)CCCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7O)CC5)C(C)N4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide?
The InChIKey is AWVPNBRFSZITPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F2N11O6/c1-26(2)59-28(4)52-43-32(48)22-30(23-36(43)59)42-33(49)24-50-47(56-42)54-37-16-14-29(27(3)51-37)25-57-18-20-58(21-19-57)40(63)13-8-6-5-7-12-38(61)53-34-11-9-10-31-41(34)46(66)60(45(31)65)35-15-17-39(62)55-44(35)64/h9-11,14,16,22-24,26-27,35,45,51,65H,5-8,12-13,15,17-21,25H2,1-4H3,(H,53,61)(H,50,54,56)(H,55,62,64).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide has a molecular weight of 908.02 g/mol, XLogP of 5.21, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]-8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-1,2-dihydropyridin-3-yl]methyl]piperazin-1-yl]-8-oxooctanamide is sourced from PubChem (CID 142371949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).