4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C59H60FN15O5 — CID 171629590

IUPAC4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CC#Cc3ccc(N4CCC(C(=O)N5CCC(n6cc(CNc7cccc8c7C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)cn6)CC5)CC4)nc3)CC2)c(F)c1
InChIInChI=1S/C59H60FN15O5/c1-37-66-48-11-10-46(41-16-21-62-51(61)31-41)67-55(48)74(37)43-9-12-49(45(60)32-43)70-29-27-69(28-30-70)22-4-5-38-8-14-52(64-33-38)71-23-17-40(18-24-71)56(77)72-25-19-42(20-26-72)73-36-39(35-65-73)34-63-47-7-3-6-44-54(47)59(80)75(57(44)78)50-13-15-53(76)68(2)58(50)79/h3,6-12,14,16,21,31-33,35-36,40,42,50,63H,13,15,17-20,22-30,34H2,1-2H3,(H2,61,62)
InChIKeyBABIDXMXOWUMSV-UHFFFAOYSA-N
MW1078.23 g/mol
LogP5.71
Rot. Bonds11

About 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171629590) has the molecular formula C59H60FN15O5 and a molecular weight of 1078.23 g/mol. Its IUPAC name is 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171629590
Molecular FormulaC59H60FN15O5
Molecular Weight1078.23 g/mol
Exact Mass1077.49
IUPAC Name4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CC#Cc3ccc(N4CCC(C(=O)N5CCC(n6cc(CNc7cccc8c7C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)cn6)CC5)CC4)nc3)CC2)c(F)c1
InChIInChI=1S/C59H60FN15O5/c1-37-66-48-11-10-46(41-16-21-62-51(61)31-41)67-55(48)74(37)43-9-12-49(45(60)32-43)70-29-27-69(28-30-70)22-4-5-38-8-14-52(64-33-38)71-23-17-40(18-24-71)56(77)72-25-19-42(20-26-72)73-36-39(35-65-73)34-63-47-7-3-6-44-54(47)59(80)75(57(44)78)50-13-15-53(76)68(2)58(50)79/h3,6-12,14,16,21,31-33,35-36,40,42,50,63H,13,15,17-20,22-30,34H2,1-2H3,(H2,61,62)
InChIKeyBABIDXMXOWUMSV-UHFFFAOYSA-N
XLogP5.71
TPSA217.15 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.23
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171629590) is 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CC#Cc3ccc(N4CCC(C(=O)N5CCC(n6cc(CNc7cccc8c7C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)cn6)CC5)CC4)nc3)CC2)c(F)c1.
What is the InChIKey of 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BABIDXMXOWUMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60FN15O5/c1-37-66-48-11-10-46(41-16-21-62-51(61)31-41)67-55(48)74(37)43-9-12-49(45(60)32-43)70-29-27-69(28-30-70)22-4-5-38-8-14-52(64-33-38)71-23-17-40(18-24-71)56(77)72-25-19-42(20-26-72)73-36-39(35-65-73)34-63-47-7-3-6-44-54(47)59(80)75(57(44)78)50-13-15-53(76)68(2)58(50)79/h3,6-12,14,16,21,31-33,35-36,40,42,50,63H,13,15,17-20,22-30,34H2,1-2H3,(H2,61,62).
What are the key properties of 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1078.23 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171629590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).