3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H46F2N10O4S — CID 153351527

IUPAC3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C43H46F2N10O4S/c1-25(2)55-26(3)48-40-31(44)19-28(20-34(40)55)39-32(45)22-47-43(51-39)49-36-12-10-27(21-46-36)23-52-14-16-53(17-15-52)38(57)9-4-5-18-60-35-8-6-7-29-30(35)24-54(42(29)59)33-11-13-37(56)50-41(33)58/h6-8,10,12,19-22,25,33H,4-5,9,11,13-18,23-24H2,1-3H3,(H,50,56,58)(H,46,47,49,51)
InChIKeyIBGKQOQOIJTUDA-UHFFFAOYSA-N
MW836.97 g/mol
LogP6.17
Rot. Bonds13

About 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153351527) has the molecular formula C43H46F2N10O4S and a molecular weight of 836.97 g/mol. Its IUPAC name is 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID153351527
Molecular FormulaC43H46F2N10O4S
Molecular Weight836.97 g/mol
Exact Mass836.34
IUPAC Name3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C43H46F2N10O4S/c1-25(2)55-26(3)48-40-31(44)19-28(20-34(40)55)39-32(45)22-47-43(51-39)49-36-12-10-27(21-46-36)23-52-14-16-53(17-15-52)38(57)9-4-5-18-60-35-8-6-7-29-30(35)24-54(42(29)59)33-11-13-37(56)50-41(33)58/h6-8,10,12,19-22,25,33H,4-5,9,11,13-18,23-24H2,1-3H3,(H,50,56,58)(H,46,47,49,51)
InChIKeyIBGKQOQOIJTUDA-UHFFFAOYSA-N
XLogP6.17
TPSA158.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.97
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153351527) is 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IBGKQOQOIJTUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F2N10O4S/c1-25(2)55-26(3)48-40-31(44)19-28(20-34(40)55)39-32(45)22-47-43(51-39)49-36-12-10-27(21-46-36)23-52-14-16-53(17-15-52)38(57)9-4-5-18-60-35-8-6-7-29-30(35)24-54(42(29)59)33-11-13-37(56)50-41(33)58/h6-8,10,12,19-22,25,33H,4-5,9,11,13-18,23-24H2,1-3H3,(H,50,56,58)(H,46,47,49,51).
What are the key properties of 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 836.97 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-[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]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153351527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).