[4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone

C58H67FN16O3 — CID 142820982

IUPAC[4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone
SMILESCN(C)Cc1ccc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccc(Cc6ccc7c(c6)nc(-c6ccccn6)n7C6CCN(C(=O)N7CCN(Cc8cnc(N)nc8)CC7)CC6)cn5)nc5cccnc54)CC3)CC2)o1
InChIInChI=1S/C58H67FN16O3/c1-68(2)38-45-10-11-46(78-45)39-69-26-18-58(59,19-27-69)55(76)71-22-14-44(15-23-71)75-52-49(7-5-21-62-52)66-54(75)48-12-8-41(34-63-48)32-40-9-13-51-50(33-40)67-53(47-6-3-4-20-61-47)74(51)43-16-24-72(25-17-43)57(77)73-30-28-70(29-31-73)37-42-35-64-56(60)65-36-42/h3-13,20-21,33-36,43-44H,14-19,22-32,37-39H2,1-2H3,(H2,60,64,65)
InChIKeyGXFPKMFESIOODO-UHFFFAOYSA-N
MW1055.28 g/mol
LogP7.27
Rot. Bonds13

About [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone

[4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone (PubChem CID 142820982) has the molecular formula C58H67FN16O3 and a molecular weight of 1055.28 g/mol. Its IUPAC name is [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone
PubChem CID142820982
Molecular FormulaC58H67FN16O3
Molecular Weight1055.28 g/mol
Exact Mass1054.56
IUPAC Name[4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone
SMILESCN(C)Cc1ccc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccc(Cc6ccc7c(c6)nc(-c6ccccn6)n7C6CCN(C(=O)N7CCN(Cc8cnc(N)nc8)CC7)CC6)cn5)nc5cccnc54)CC3)CC2)o1
InChIInChI=1S/C58H67FN16O3/c1-68(2)38-45-10-11-46(78-45)39-69-26-18-58(59,19-27-69)55(76)71-22-14-44(15-23-71)75-52-49(7-5-21-62-52)66-54(75)48-12-8-41(34-63-48)32-40-9-13-51-50(33-40)67-53(47-6-3-4-20-61-47)74(51)43-16-24-72(25-17-43)57(77)73-30-28-70(29-31-73)37-42-35-64-56(60)65-36-42/h3-13,20-21,33-36,43-44H,14-19,22-32,37-39H2,1-2H3,(H2,60,64,65)
InChIKeyGXFPKMFESIOODO-UHFFFAOYSA-N
XLogP7.27
TPSA192.83 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.28
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide (3)
CID 122362931
3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 145963345
[3-[2-(Furan-2-yl)-1-methylimidazo[4,5-c]pyridin-7-yl]phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 44528228
2-Propenamide, 2-cyano-3-[5-(1-cyclohexyl-1,6-dihydro-6-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)-2-furanyl]-N,N-dimethyl-
CID 136213036
US10703755, Example 439
CID 155818258
1-(3,4-Difluorobenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050858
1-(3-Fluoro-4-methylbenzoyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine
CID 87050865
[2-Benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 18687537
[2-Benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 18687546
US10214537, Example 379
CID 132210018
US10994015, Example 301
CID 135205142
US11878965, Example 266
CID 167416975

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone?
The IUPAC name of [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone (CID 142820982) is [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone.
What is the SMILES notation for [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone?
The canonical SMILES for [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone is CN(C)Cc1ccc(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccc(Cc6ccc7c(c6)nc(-c6ccccn6)n7C6CCN(C(=O)N7CCN(Cc8cnc(N)nc8)CC7)CC6)cn5)nc5cccnc54)CC3)CC2)o1.
What is the InChIKey of [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone?
The InChIKey is GXFPKMFESIOODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67FN16O3/c1-68(2)38-45-10-11-46(78-45)39-69-26-18-58(59,19-27-69)55(76)71-22-14-44(15-23-71)75-52-49(7-5-21-62-52)66-54(75)48-12-8-41(34-63-48)32-40-9-13-51-50(33-40)67-53(47-6-3-4-20-61-47)74(51)43-16-24-72(25-17-43)57(77)73-30-28-70(29-31-73)37-42-35-64-56(60)65-36-42/h3-13,20-21,33-36,43-44H,14-19,22-32,37-39H2,1-2H3,(H2,60,64,65).
What are the key properties of [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone?
[4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone has a molecular weight of 1055.28 g/mol, XLogP of 7.27, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-[[1-[1-[4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-pyridin-2-ylbenzimidazol-5-yl]methyl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]-4-fluoropiperidin-4-yl]methanone is sourced from PubChem (CID 142820982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).