[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone

C59H64F2N14O2 — CID 145470754

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone
SMILESCc1ccc2c(c1)nc(-c1ccc(Cc3ccc4c(c3)nc(-c3ccccn3)n4C3CCN(C(=O)C4(F)CCN(Cc5ccnc(N)c5)CC4)CC3)cn1)n2C1CCN(C(=O)C2(F)CCN(Cc3ccnnc3)CC2)CC1
InChIInChI=1S/C59H64F2N14O2/c1-40-5-9-51-49(32-40)68-55(74(51)45-13-24-72(25-14-45)57(77)59(61)19-30-71(31-20-59)39-44-12-23-66-67-37-44)48-8-6-42(36-65-48)33-41-7-10-52-50(34-41)69-54(47-4-2-3-21-63-47)75(52)46-15-26-73(27-16-46)56(76)58(60)17-28-70(29-18-58)38-43-11-22-64-53(62)35-43/h2-12,21-23,32,34-37,45-46H,13-20,24-31,33,38-39H2,1H3,(H2,62,64)
InChIKeyGSFAOPWAODUREB-UHFFFAOYSA-N
MW1039.25 g/mol
LogP8.51
Rot. Bonds12

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone (PubChem CID 145470754) has the molecular formula C59H64F2N14O2 and a molecular weight of 1039.25 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone
PubChem CID145470754
Molecular FormulaC59H64F2N14O2
Molecular Weight1039.25 g/mol
Exact Mass1038.53
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone
SMILESCc1ccc2c(c1)nc(-c1ccc(Cc3ccc4c(c3)nc(-c3ccccn3)n4C3CCN(C(=O)C4(F)CCN(Cc5ccnc(N)c5)CC4)CC3)cn1)n2C1CCN(C(=O)C2(F)CCN(Cc3ccnnc3)CC2)CC1
InChIInChI=1S/C59H64F2N14O2/c1-40-5-9-51-49(32-40)68-55(74(51)45-13-24-72(25-14-45)57(77)59(61)19-30-71(31-20-59)39-44-12-23-66-67-37-44)48-8-6-42(36-65-48)33-41-7-10-52-50(34-41)69-54(47-4-2-3-21-63-47)75(52)46-15-26-73(27-16-46)56(76)58(60)17-28-70(29-18-58)38-43-11-22-64-53(62)35-43/h2-12,21-23,32,34-37,45-46H,13-20,24-31,33,38-39H2,1H3,(H2,62,64)
InChIKeyGSFAOPWAODUREB-UHFFFAOYSA-N
XLogP8.51
TPSA173.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.25
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

Vevorisertib
CID 71138858
1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363082
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-pyridin-3-ylpiperazin-1-yl]ethanone
CID 130363172
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-phenylpiperazin-1-yl]ethanone
CID 130363215
CID 130363544
CID 130363544
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluorophenyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 132210025
Vustanaciclib
CID 155282305
6-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine
CID 122667312
6-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridazin-3-amine
CID 122667313

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone (CID 145470754) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone is Cc1ccc2c(c1)nc(-c1ccc(Cc3ccc4c(c3)nc(-c3ccccn3)n4C3CCN(C(=O)C4(F)CCN(Cc5ccnc(N)c5)CC4)CC3)cn1)n2C1CCN(C(=O)C2(F)CCN(Cc3ccnnc3)CC2)CC1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is GSFAOPWAODUREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64F2N14O2/c1-40-5-9-51-49(32-40)68-55(74(51)45-13-24-72(25-14-45)57(77)59(61)19-30-71(31-20-59)39-44-12-23-66-67-37-44)48-8-6-42(36-65-48)33-41-7-10-52-50(34-41)69-54(47-4-2-3-21-63-47)75(52)46-15-26-73(27-16-46)56(76)58(60)17-28-70(29-18-58)38-43-11-22-64-53(62)35-43/h2-12,21-23,32,34-37,45-46H,13-20,24-31,33,38-39H2,1H3,(H2,62,64).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 1039.25 g/mol, XLogP of 8.51, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[5-[[6-[1-[1-[4-fluoro-1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 145470754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).