3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile

C53H34F2N12O2 — CID 144775188

IUPAC3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-c3cc(COCc4cc(C#N)cc(-c5cc(-c6cc(COc7cc(C#N)cc(-c8cc(-c9ccc(F)cn9)ncn8)c7)c(F)cn6)ncn5)c4)c(C)cn3)ncn2)c1
InChIInChI=1S/C53H34F2N12O2/c1-31-5-33(19-56)8-37(6-31)46-17-52(66-29-62-46)49-14-40(32(2)22-59-49)26-68-25-36-7-34(20-57)9-38(11-36)47-18-53(67-30-63-47)50-15-41(44(55)24-61-50)27-69-43-12-35(21-58)10-39(13-43)48-16-51(65-28-64-48)45-4-3-42(54)23-60-45/h3-18,22-24,28-30H,25-27H2,1-2H3
InChIKeyMDVBKOVHUAHCHX-UHFFFAOYSA-N
MW908.93 g/mol
LogP10.05
Rot. Bonds13

About 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile

3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile (PubChem CID 144775188) has the molecular formula C53H34F2N12O2 and a molecular weight of 908.93 g/mol. Its IUPAC name is 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile
PubChem CID144775188
Molecular FormulaC53H34F2N12O2
Molecular Weight908.93 g/mol
Exact Mass908.29
IUPAC Name3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-c3cc(COCc4cc(C#N)cc(-c5cc(-c6cc(COc7cc(C#N)cc(-c8cc(-c9ccc(F)cn9)ncn8)c7)c(F)cn6)ncn5)c4)c(C)cn3)ncn2)c1
InChIInChI=1S/C53H34F2N12O2/c1-31-5-33(19-56)8-37(6-31)46-17-52(66-29-62-46)49-14-40(32(2)22-59-49)26-68-25-36-7-34(20-57)9-38(11-36)47-18-53(67-30-63-47)50-15-41(44(55)24-61-50)27-69-43-12-35(21-58)10-39(13-43)48-16-51(65-28-64-48)45-4-3-42(54)23-60-45/h3-18,22-24,28-30H,25-27H2,1-2H3
InChIKeyMDVBKOVHUAHCHX-UHFFFAOYSA-N
XLogP10.05
TPSA205.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.93
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

US10246432, Example 25
CID 117821475
2-Methoxy-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridin-2-yl]methyl]phenyl]pyrimidine
CID 118073512
4-[1-(2,6-Difluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 26355114
4-[1-(2,3-Difluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 42421170
4-[1-(4-Fluoro-3-methoxybenzyl)-4-piperidinyl]-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine
CID 42424046
4-[1-(4-Fluoro-3-methoxybenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 42501824
2-Ethoxy-4-phenyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
CID 14936510
3-[[[5-[[3-Cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxypyridin-2-yl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 24882905
4-[1-(3,4-Difluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 26359516
4-[1-(3-Fluorobenzyl)-4-piperidinyl]-5-(3-methoxyphenyl)-2-(4-pyridinyl)pyrimidine
CID 42346963
5-[4-[[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carbonitrile
CID 44608208
2-[4-[[2,6-Difluoro-4-(6-phenylmethoxy-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44608363

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile?
The IUPAC name of 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile (CID 144775188) is 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile?
The canonical SMILES for 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile is Cc1cc(C#N)cc(-c2cc(-c3cc(COCc4cc(C#N)cc(-c5cc(-c6cc(COc7cc(C#N)cc(-c8cc(-c9ccc(F)cn9)ncn8)c7)c(F)cn6)ncn5)c4)c(C)cn3)ncn2)c1.
What is the InChIKey of 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile?
The InChIKey is MDVBKOVHUAHCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34F2N12O2/c1-31-5-33(19-56)8-37(6-31)46-17-52(66-29-62-46)49-14-40(32(2)22-59-49)26-68-25-36-7-34(20-57)9-38(11-36)47-18-53(67-30-63-47)50-15-41(44(55)24-61-50)27-69-43-12-35(21-58)10-39(13-43)48-16-51(65-28-64-48)45-4-3-42(54)23-60-45/h3-18,22-24,28-30H,25-27H2,1-2H3.
What are the key properties of 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile?
3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile has a molecular weight of 908.93 g/mol, XLogP of 10.05, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[3-cyano-5-[6-[4-[[3-cyano-5-[6-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]phenoxy]methyl]-5-fluoro-2-pyridinyl]pyrimidin-4-yl]phenyl]methoxymethyl]-5-methyl-2-pyridinyl]pyrimidin-4-yl]-5-methylbenzonitrile is sourced from PubChem (CID 144775188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).