3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

C47H56FN11O4S — CID 169099824

IUPAC3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CC[C@H]7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C47H56FN11O4S/c1-64(62,63)59-24-16-33-3-2-4-40(43(33)59)51-45-38-13-19-49-44(38)53-47(54-45)50-34-7-11-41(39(48)29-34)57-22-17-36(18-23-57)56-27-25-55(26-28-56)20-14-31-15-21-58(30-31)35-8-5-32(6-9-35)37-10-12-42(60)52-46(37)61/h2-9,11,13,19,29,31,36-37H,10,12,14-18,20-28,30H2,1H3,(H,52,60,61)(H3,49,50,51,53,54)/t31-,37?/m0/s1
InChIKeyCPORSTZRUGVBBT-RKBNTCOGSA-N
MW890.10 g/mol
LogP5.93
Rot. Bonds12

About 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 169099824) has the molecular formula C47H56FN11O4S and a molecular weight of 890.10 g/mol. Its IUPAC name is 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID169099824
Molecular FormulaC47H56FN11O4S
Molecular Weight890.10 g/mol
Exact Mass889.42
IUPAC Name3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CC[C@H]7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C47H56FN11O4S/c1-64(62,63)59-24-16-33-3-2-4-40(43(33)59)51-45-38-13-19-49-44(38)53-47(54-45)50-34-7-11-41(39(48)29-34)57-22-17-36(18-23-57)56-27-25-55(26-28-56)20-14-31-15-21-58(30-31)35-8-5-32(6-9-35)37-10-12-42(60)52-46(37)61/h2-9,11,13,19,29,31,36-37H,10,12,14-18,20-28,30H2,1H3,(H,52,60,61)(H3,49,50,51,53,54)/t31-,37?/m0/s1
InChIKeyCPORSTZRUGVBBT-RKBNTCOGSA-N
XLogP5.93
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.10
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (CID 169099824) is 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CC[C@H]7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21.
What is the InChIKey of 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is CPORSTZRUGVBBT-RKBNTCOGSA-N. The full InChI is InChI=1S/C47H56FN11O4S/c1-64(62,63)59-24-16-33-3-2-4-40(43(33)59)51-45-38-13-19-49-44(38)53-47(54-45)50-34-7-11-41(39(48)29-34)57-22-17-36(18-23-57)56-27-25-55(26-28-56)20-14-31-15-21-58(30-31)35-8-5-32(6-9-35)37-10-12-42(60)52-46(37)61/h2-9,11,13,19,29,31,36-37H,10,12,14-18,20-28,30H2,1H3,(H,52,60,61)(H3,49,50,51,53,54)/t31-,37?/m0/s1.
What are the key properties of 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 890.10 g/mol, XLogP of 5.93, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-[2-[4-[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]piperazin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 169099824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).