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

C61H62F2N16O5 — CID 171629490

IUPAC4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-c1cc(F)c(N2CCN(C3CN(CC#Cc4ccc(N5CCC(C(=O)N6CCC(n7cc(CNc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)cn7)CC6)CC5)cn4)C3)CC2)c(F)c1
InChIInChI=1S/C61H62F2N16O5/c1-37-69-51-10-9-49(40-13-18-65-53(64)28-40)70-57(51)78(37)44-29-47(62)56(48(63)30-44)75-26-24-74(25-27-75)45-35-72(36-45)19-3-4-41-7-8-43(33-66-41)73-20-14-39(15-21-73)59(82)76-22-16-42(17-23-76)77-34-38(32-68-77)31-67-50-6-2-5-46-55(50)61(84)79(60(46)83)52-11-12-54(80)71-58(52)81/h2,5-10,13,18,28-30,32-34,39,42,45,52,67H,11-12,14-17,19-27,31,35-36H2,1H3,(H2,64,65)(H,71,80,81)
InChIKeyLLXVNWDKXWUADJ-UHFFFAOYSA-N
MW1137.27 g/mol
LogP5.19
Rot. Bonds12

About 4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171629490) has the molecular formula C61H62F2N16O5 and a molecular weight of 1137.27 g/mol. Its IUPAC name is 4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171629490
Molecular FormulaC61H62F2N16O5
Molecular Weight1137.27 g/mol
Exact Mass1136.51
IUPAC Name4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-c1cc(F)c(N2CCN(C3CN(CC#Cc4ccc(N5CCC(C(=O)N6CCC(n7cc(CNc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)cn7)CC6)CC5)cn4)C3)CC2)c(F)c1
InChIInChI=1S/C61H62F2N16O5/c1-37-69-51-10-9-49(40-13-18-65-53(64)28-40)70-57(51)78(37)44-29-47(62)56(48(63)30-44)75-26-24-74(25-27-75)45-35-72(36-45)19-3-4-41-7-8-43(33-66-41)73-20-14-39(15-21-73)59(82)76-22-16-42(17-23-76)77-34-38(32-68-77)31-67-50-6-2-5-46-55(50)61(84)79(60(46)83)52-11-12-54(80)71-58(52)81/h2,5-10,13,18,28-30,32-34,39,42,45,52,67H,11-12,14-17,19-27,31,35-36H2,1H3,(H2,64,65)(H,71,80,81)
InChIKeyLLXVNWDKXWUADJ-UHFFFAOYSA-N
XLogP5.19
TPSA229.18 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.27
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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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Related Compounds

4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171629445
4-[[1-[1-[1-[5-[3-[(1S,4S)-5-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]-2,5-diazabicyclo[2.2.1]heptan-2-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 171629497
2-[4-[[1-[1-[1-[5-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-ynyl]-2-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
CID 174336468
4-[[1-[1-(1-benzoylpiperidine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155469972
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
CID 146884755
N-tert-butyl-4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxamide
CID 139535493
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(3-fluorocyclobut-2-ene-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
CID 155469828
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-[2-(4-methoxyphenyl)pyridine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
CID 155469877
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[1-[1-[1-(6-methylpyrazin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
CID 157190345
4-[[1-(1-cyclobutylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155469915
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(1-ethynylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione
CID 155469664
4-[[1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155470019

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171629490) is 4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-c1cc(F)c(N2CCN(C3CN(CC#Cc4ccc(N5CCC(C(=O)N6CCC(n7cc(CNc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)cn7)CC6)CC5)cn4)C3)CC2)c(F)c1.
What is the InChIKey of 4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-pyridinyl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LLXVNWDKXWUADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H62F2N16O5/c1-37-69-51-10-9-49(40-13-18-65-53(64)28-40)70-57(51)78(37)44-29-47(62)56(48(63)30-44)75-26-24-74(25-27-75)45-35-72(36-45)19-3-4-41-7-8-43(33-66-41)73-20-14-39(15-21-73)59(82)76-22-16-42(17-23-76)77-34-38(32-68-77)31-67-50-6-2-5-46-55(50)61(84)79(60(46)83)52-11-12-54(80)71-58(52)81/h2,5-10,13,18,28-30,32-34,39,42,45,52,67H,11-12,14-17,19-27,31,35-36H2,1H3,(H2,64,65)(H,71,80,81).
What are the key properties of 4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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 1137.27 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-[1-[6-[3-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2,6-difluorophenyl]piperazin-1-yl]azetidin-1-yl]prop-1-ynyl]-3-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 171629490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).