[4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone

C59H65F2N15O4S — CID 142820945

IUPAC[4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone
SMILESCc1cc2nc(-c3ccc(CS(=O)(=O)c4ccc5c(c4)nc(-c4ccccn4)n5C4CCN(C(=O)C5CCN(Cc6cnc(N)nc6)CC5)CC4)cn3)n(C3CCN(C(=O)C4(F)CCN(Cc5ccnc(N)c5)CC4)CC3)c2cc1F
InChIInChI=1S/C59H65F2N15O4S/c1-38-28-49-52(31-46(38)60)76(44-14-24-74(25-15-44)57(78)59(61)16-26-72(27-17-59)35-39-9-19-65-53(62)29-39)55(69-49)48-7-5-40(32-66-48)37-81(79,80)45-6-8-51-50(30-45)70-54(47-4-2-3-18-64-47)75(51)43-12-22-73(23-13-43)56(77)42-10-20-71(21-11-42)36-41-33-67-58(63)68-34-41/h2-9,18-19,28-34,42-44H,10-17,20-27,35-37H2,1H3,(H2,62,65)(H2,63,67,68)
InChIKeyZGRRTXRVVUCLDY-UHFFFAOYSA-N
MW1118.33 g/mol
LogP7.52
Rot. Bonds13

About [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone

[4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone (PubChem CID 142820945) has the molecular formula C59H65F2N15O4S and a molecular weight of 1118.33 g/mol. Its IUPAC name is [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone
PubChem CID142820945
Molecular FormulaC59H65F2N15O4S
Molecular Weight1118.33 g/mol
Exact Mass1117.50
IUPAC Name[4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone
SMILESCc1cc2nc(-c3ccc(CS(=O)(=O)c4ccc5c(c4)nc(-c4ccccn4)n5C4CCN(C(=O)C5CCN(Cc6cnc(N)nc6)CC5)CC4)cn3)n(C3CCN(C(=O)C4(F)CCN(Cc5ccnc(N)c5)CC4)CC3)c2cc1F
InChIInChI=1S/C59H65F2N15O4S/c1-38-28-49-52(31-46(38)60)76(44-14-24-74(25-15-44)57(78)59(61)16-26-72(27-17-59)35-39-9-19-65-53(62)29-39)55(69-49)48-7-5-40(32-66-48)37-81(79,80)45-6-8-51-50(30-45)70-54(47-4-2-3-18-64-47)75(51)43-12-22-73(23-13-43)56(77)42-10-20-71(21-11-42)36-41-33-67-58(63)68-34-41/h2-9,18-19,28-34,42-44H,10-17,20-27,35-37H2,1H3,(H2,62,65)(H2,63,67,68)
InChIKeyZGRRTXRVVUCLDY-UHFFFAOYSA-N
XLogP7.52
TPSA233.37 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.33
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-(3-fluorophenyl)-3-[(1S,5R)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,1-dioxothiane-4-carboxamide
CID 52940837
N-[2-amino-5-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide
CID 121405227
[2-[2-[[5-fluoro-4-[[2-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methylamino]methyl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 130196731
1-(Cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
CID 137401221
5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1H-benzimidazol-2-one
CID 137401715
[4-[5-[[6-[1-[1-[1-[(2-Aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-5-methylbenzimidazol-2-yl]-3-pyridinyl]methyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[4-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 145470799
2-(2,6-Dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]octylsulfanyl]isoindole-1,3-dione
CID 153351461
2-(2,6-Dioxopiperidin-3-yl)-4-[8-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-8-oxooctyl]sulfanylisoindole-1,3-dione
CID 153351477
2-(2,6-Dioxopiperidin-3-yl)-4-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-4-oxobutyl]sulfanylisoindole-1,3-dione
CID 153351500
3-[7-[5-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153351527
2-(2,6-Dioxopiperidin-3-yl)-4-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylisoindole-1,3-dione
CID 153351541
2-(2,6-Dioxopiperidin-3-yl)-4-[7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-7-oxoheptyl]sulfanylisoindole-1,3-dione
CID 153351546

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone (CID 142820945) is [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone is Cc1cc2nc(-c3ccc(CS(=O)(=O)c4ccc5c(c4)nc(-c4ccccn4)n5C4CCN(C(=O)C5CCN(Cc6cnc(N)nc6)CC5)CC4)cn3)n(C3CCN(C(=O)C4(F)CCN(Cc5ccnc(N)c5)CC4)CC3)c2cc1F.
What is the InChIKey of [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is ZGRRTXRVVUCLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65F2N15O4S/c1-38-28-49-52(31-46(38)60)76(44-14-24-74(25-15-44)57(78)59(61)16-26-72(27-17-59)35-39-9-19-65-53(62)29-39)55(69-49)48-7-5-40(32-66-48)37-81(79,80)45-6-8-51-50(30-45)70-54(47-4-2-3-18-64-47)75(51)43-12-22-73(23-13-43)56(77)42-10-20-71(21-11-42)36-41-33-67-58(63)68-34-41/h2-9,18-19,28-34,42-44H,10-17,20-27,35-37H2,1H3,(H2,62,65)(H2,63,67,68).
What are the key properties of [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone?
[4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 1118.33 g/mol, XLogP of 7.52, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[6-[1-[1-[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidine-4-carbonyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]-3-pyridinyl]methylsulfonyl]-2-pyridin-2-ylbenzimidazol-1-yl]piperidin-1-yl]-[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 142820945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).