2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione

C47H60FN9O8S — CID 170374429

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)C4CCN(CC5CCC6(CC5)CCN(c5cc7c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)CC4)CC3)nc21
InChIInChI=1S/C47H60FN9O8S/c1-46(63)14-2-3-38(46)57-40(59)7-4-30-27-49-45(52-41(30)57)50-31-10-21-55(22-11-31)66(64,65)32-12-19-53(20-13-32)28-29-8-15-47(16-9-29)17-23-54(24-18-47)37-26-34-33(25-35(37)48)43(61)56(44(34)62)36-5-6-39(58)51-42(36)60/h4,7,25-27,29,31-32,36,38,63H,2-3,5-6,8-24,28H2,1H3,(H,49,50,52)(H,51,58,60)/t36?,38-,46-/m1/s1
InChIKeySXGAWVWDTNMNNR-YXYBSEHNSA-N
MW930.12 g/mol
LogP3.96
Rot. Bonds9

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione (PubChem CID 170374429) has the molecular formula C47H60FN9O8S and a molecular weight of 930.12 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione
PubChem CID170374429
Molecular FormulaC47H60FN9O8S
Molecular Weight930.12 g/mol
Exact Mass929.43
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione
SMILESC[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)C4CCN(CC5CCC6(CC5)CCN(c5cc7c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)CC4)CC3)nc21
InChIInChI=1S/C47H60FN9O8S/c1-46(63)14-2-3-38(46)57-40(59)7-4-30-27-49-45(52-41(30)57)50-31-10-21-55(22-11-31)66(64,65)32-12-19-53(20-13-32)28-29-8-15-47(16-9-29)17-23-54(24-18-47)37-26-34-33(25-35(37)48)43(61)56(44(34)62)36-5-6-39(58)51-42(36)60/h4,7,25-27,29,31-32,36,38,63H,2-3,5-6,8-24,28H2,1H3,(H,49,50,52)(H,51,58,60)/t36?,38-,46-/m1/s1
InChIKeySXGAWVWDTNMNNR-YXYBSEHNSA-N
XLogP3.96
TPSA207.45 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.12
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione (CID 170374429) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione is C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)C4CCN(CC5CCC6(CC5)CCN(c5cc7c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)CC4)CC3)nc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione?
The InChIKey is SXGAWVWDTNMNNR-YXYBSEHNSA-N. The full InChI is InChI=1S/C47H60FN9O8S/c1-46(63)14-2-3-38(46)57-40(59)7-4-30-27-49-45(52-41(30)57)50-31-10-21-55(22-11-31)66(64,65)32-12-19-53(20-13-32)28-29-8-15-47(16-9-29)17-23-54(24-18-47)37-26-34-33(25-35(37)48)43(61)56(44(34)62)36-5-6-39(58)51-42(36)60/h4,7,25-27,29,31-32,36,38,63H,2-3,5-6,8-24,28H2,1H3,(H,49,50,52)(H,51,58,60)/t36?,38-,46-/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione has a molecular weight of 930.12 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[9-[[4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 170374429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).