3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

C46H54FN11O4S — CID 167026709

IUPAC3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C[C@H]7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C46H54FN11O4S/c1-63(61,62)58-22-15-32-3-2-4-39(42(32)58)50-44-37-13-18-48-43(37)52-46(53-44)49-33-7-11-40(38(47)27-33)56-20-16-35(17-21-56)55-25-23-54(24-26-55)28-30-14-19-57(29-30)34-8-5-31(6-9-34)36-10-12-41(59)51-45(36)60/h2-9,11,13,18,27,30,35-36H,10,12,14-17,19-26,28-29H2,1H3,(H,51,59,60)(H3,48,49,50,52,53)/t30-,36?/m1/s1
InChIKeyCBMMXTLMBVYEML-XMGIQNEDSA-N
MW876.08 g/mol
LogP5.54
Rot. Bonds11

About 3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 167026709) has the molecular formula C46H54FN11O4S and a molecular weight of 876.08 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID167026709
Molecular FormulaC46H54FN11O4S
Molecular Weight876.08 g/mol
Exact Mass875.41
IUPAC Name3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C[C@H]7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)C7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
InChIInChI=1S/C46H54FN11O4S/c1-63(61,62)58-22-15-32-3-2-4-39(42(32)58)50-44-37-13-18-48-43(37)52-46(53-44)49-33-7-11-40(38(47)27-33)56-20-16-35(17-21-56)55-25-23-54(24-26-55)28-30-14-19-57(29-30)34-8-5-31(6-9-34)36-10-12-41(59)51-45(36)60/h2-9,11,13,18,27,30,35-36H,10,12,14-17,19-26,28-29H2,1H3,(H,51,59,60)(H3,48,49,50,52,53)/t30-,36?/m1/s1
InChIKeyCBMMXTLMBVYEML-XMGIQNEDSA-N
XLogP5.54
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.08
LogP ≤ 55.54
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-[(3R)-3-[[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]methyl]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-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (CID 167026709) is 3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(C[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-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is CBMMXTLMBVYEML-XMGIQNEDSA-N. The full InChI is InChI=1S/C46H54FN11O4S/c1-63(61,62)58-22-15-32-3-2-4-39(42(32)58)50-44-37-13-18-48-43(37)52-46(53-44)49-33-7-11-40(38(47)27-33)56-20-16-35(17-21-56)55-25-23-54(24-26-55)28-30-14-19-57(29-30)34-8-5-31(6-9-34)36-10-12-41(59)51-45(36)60/h2-9,11,13,18,27,30,35-36H,10,12,14-17,19-26,28-29H2,1H3,(H,51,59,60)(H3,48,49,50,52,53)/t30-,36?/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 876.08 g/mol, XLogP of 5.54, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[[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]methyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167026709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).