2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C46H55FN10O5 — CID 162470085

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCC1(F)CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C46H55FN10O5/c1-29-26-56(39-25-37(48-28-49-39)41-35-24-32(62-45(2)11-12-45)4-6-36(35)51-52-41)22-21-54(29)20-15-46(47)13-18-53(19-14-46)27-30-9-16-55(17-10-30)31-3-5-33-34(23-31)44(61)57(43(33)60)38-7-8-40(58)50-42(38)59/h3-6,23-25,28-30,38H,7-22,26-27H2,1-2H3,(H,51,52)(H,50,58,59)/t29-,38?/m0/s1
InChIKeyVOBFAXONQPPEJX-SYOBGBQASA-N
MW847.01 g/mol
LogP4.97
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 162470085) has the molecular formula C46H55FN10O5 and a molecular weight of 847.01 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID162470085
Molecular FormulaC46H55FN10O5
Molecular Weight847.01 g/mol
Exact Mass846.43
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCC1(F)CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C46H55FN10O5/c1-29-26-56(39-25-37(48-28-49-39)41-35-24-32(62-45(2)11-12-45)4-6-36(35)51-52-41)22-21-54(29)20-15-46(47)13-18-53(19-14-46)27-30-9-16-55(17-10-30)31-3-5-33-34(23-31)44(61)57(43(33)60)38-7-8-40(58)50-42(38)59/h3-6,23-25,28-30,38H,7-22,26-27H2,1-2H3,(H,51,52)(H,50,58,59)/t29-,38?/m0/s1
InChIKeyVOBFAXONQPPEJX-SYOBGBQASA-N
XLogP4.97
TPSA160.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.01
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-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-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 162470085) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCC1(F)CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is VOBFAXONQPPEJX-SYOBGBQASA-N. The full InChI is InChI=1S/C46H55FN10O5/c1-29-26-56(39-25-37(48-28-49-39)41-35-24-32(62-45(2)11-12-45)4-6-36(35)51-52-41)22-21-54(29)20-15-46(47)13-18-53(19-14-46)27-30-9-16-55(17-10-30)31-3-5-33-34(23-31)44(61)57(43(33)60)38-7-8-40(58)50-42(38)59/h3-6,23-25,28-30,38H,7-22,26-27H2,1-2H3,(H,51,52)(H,50,58,59)/t29-,38?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 847.01 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-fluoro-4-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 162470085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).