3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C46H55F2N11O4S — CID 167026917

IUPAC3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(NCCNCCC6CCN(c7ccc(C8CCC(=O)NC8=O)c(F)c7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C46H55F2N11O4S/c1-64(62,63)59-26-15-30-3-2-4-39(42(30)59)53-44-36-12-19-51-43(36)55-46(56-44)52-32-5-9-40(38(48)27-32)58-24-16-31(17-25-58)50-21-20-49-18-11-29-13-22-57(23-14-29)33-6-7-34(37(47)28-33)35-8-10-41(60)54-45(35)61/h2-7,9,12,19,27-29,31,35,49-50H,8,10-11,13-18,20-26H2,1H3,(H,54,60,61)(H3,51,52,53,55,56)
InChIKeyJVLRYAZNAVDJLY-UHFFFAOYSA-N
MW896.08 g/mol
LogP6.02
Rot. Bonds15

About 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 167026917) has the molecular formula C46H55F2N11O4S and a molecular weight of 896.08 g/mol. Its IUPAC name is 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID167026917
Molecular FormulaC46H55F2N11O4S
Molecular Weight896.08 g/mol
Exact Mass895.41
IUPAC Name3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(NCCNCCC6CCN(c7ccc(C8CCC(=O)NC8=O)c(F)c7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C46H55F2N11O4S/c1-64(62,63)59-26-15-30-3-2-4-39(42(30)59)53-44-36-12-19-51-43(36)55-46(56-44)52-32-5-9-40(38(48)27-32)58-24-16-31(17-25-58)50-21-20-49-18-11-29-13-22-57(23-14-29)33-6-7-34(37(47)28-33)35-8-10-41(60)54-45(35)61/h2-7,9,12,19,27-29,31,35,49-50H,8,10-11,13-18,20-26H2,1H3,(H,54,60,61)(H3,51,52,53,55,56)
InChIKeyJVLRYAZNAVDJLY-UHFFFAOYSA-N
XLogP6.02
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500896.08
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 167026917) is 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(NCCNCCC6CCN(c7ccc(C8CCC(=O)NC8=O)c(F)c7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21.
What is the InChIKey of 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is JVLRYAZNAVDJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F2N11O4S/c1-64(62,63)59-26-15-30-3-2-4-39(42(30)59)53-44-36-12-19-51-43(36)55-46(56-44)52-32-5-9-40(38(48)27-32)58-24-16-31(17-25-58)50-21-20-49-18-11-29-13-22-57(23-14-29)33-6-7-34(37(47)28-33)35-8-10-41(60)54-45(35)61/h2-7,9,12,19,27-29,31,35,49-50H,8,10-11,13-18,20-26H2,1H3,(H,54,60,61)(H3,51,52,53,55,56).
What are the key properties of 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 896.08 g/mol, XLogP of 6.02, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[4-[2-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]ethyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167026917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).