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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C58H58FN15O5 — CID 171629543

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-(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)NC7=O)C8=O)cn6)CC5)CC4)nc3)CC2)c(F)c1
InChIInChI=1S/C58H58FN15O5/c1-36-65-47-10-9-45(40-15-20-61-50(60)30-40)66-54(47)73(36)42-8-11-48(44(59)31-42)69-28-26-68(27-29-69)21-3-4-37-7-13-51(63-32-37)70-22-16-39(17-23-70)56(77)71-24-18-41(19-25-71)72-35-38(34-64-72)33-62-46-6-2-5-43-53(46)58(79)74(57(43)78)49-12-14-52(75)67-55(49)76/h2,5-11,13,15,20,30-32,34-35,39,41,49,62H,12,14,16-19,21-29,33H2,1H3,(H2,60,61)(H,67,75,76)
InChIKeyPTARASCXNREVCH-UHFFFAOYSA-N
MW1064.20 g/mol
LogP5.37
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-(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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171629543) has the molecular formula C58H58FN15O5 and a molecular weight of 1064.20 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-(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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171629543
Molecular FormulaC58H58FN15O5
Molecular Weight1064.20 g/mol
Exact Mass1063.47
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-(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)NC7=O)C8=O)cn6)CC5)CC4)nc3)CC2)c(F)c1
InChIInChI=1S/C58H58FN15O5/c1-36-65-47-10-9-45(40-15-20-61-50(60)30-40)66-54(47)73(36)42-8-11-48(44(59)31-42)69-28-26-68(27-29-69)21-3-4-37-7-13-51(63-32-37)70-22-16-39(17-23-70)56(77)71-24-18-41(19-25-71)72-35-38(34-64-72)33-62-46-6-2-5-43-53(46)58(79)74(57(43)78)49-12-14-52(75)67-55(49)76/h2,5-11,13,15,20,30-32,34-35,39,41,49,62H,12,14,16-19,21-29,33H2,1H3,(H2,60,61)(H,67,75,76)
InChIKeyPTARASCXNREVCH-UHFFFAOYSA-N
XLogP5.37
TPSA225.94 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.20
LogP ≤ 55.37
H-Bond Donors ≤ 53
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-(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-(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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171629543) 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-(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-(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-(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)NC7=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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PTARASCXNREVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58FN15O5/c1-36-65-47-10-9-45(40-15-20-61-50(60)30-40)66-54(47)73(36)42-8-11-48(44(59)31-42)69-28-26-68(27-29-69)21-3-4-37-7-13-51(63-32-37)70-22-16-39(17-23-70)56(77)71-24-18-41(19-25-71)72-35-38(34-64-72)33-62-46-6-2-5-43-53(46)58(79)74(57(43)78)49-12-14-52(75)67-55(49)76/h2,5-11,13,15,20,30-32,34-35,39,41,49,62H,12,14,16-19,21-29,33H2,1H3,(H2,60,61)(H,67,75,76).
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-(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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1064.20 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171629543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).