4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C69H66ClN13O7S3 — CID 158282811

IUPAC4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(Cl)ncc2Sc2ccc(C#N)cc2)c1.COc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C#N)cc2)c1.COc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C25H27N5O3S.C25H25N5O2S.C19H14ClN3O2S/c1-29-13-19-11-18(29)14-30(19)25-27-12-22(34-21-8-6-17(7-9-21)23(26)31)24(28-25)33-15-16-4-3-5-20(10-16)32-2;1-29-14-20-11-19(29)15-30(20)25-27-13-23(33-22-8-6-17(12-26)7-9-22)24(28-25)32-16-18-4-3-5-21(10-18)31-2;1-24-15-4-2-3-14(9-15)12-25-18-17(11-22-19(20)23-18)26-16-7-5-13(10-21)6-8-16/h3-10,12,18-19H,11,13-15H2,1-2H3,(H2,26,31);3-10,13,19-20H,11,14-16H2,1-2H3;2-9,11H,12H2,1H3
InChIKeyGKKKUDFASHRXMI-UHFFFAOYSA-N
MW1321.02 g/mol
LogP11.93
Rot. Bonds21

About 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile

4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 158282811) has the molecular formula C69H66ClN13O7S3 and a molecular weight of 1321.02 g/mol. Its IUPAC name is 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID158282811
Molecular FormulaC69H66ClN13O7S3
Molecular Weight1321.02 g/mol
Exact Mass1319.41
IUPAC Name4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(Cl)ncc2Sc2ccc(C#N)cc2)c1.COc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C#N)cc2)c1.COc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C25H27N5O3S.C25H25N5O2S.C19H14ClN3O2S/c1-29-13-19-11-18(29)14-30(19)25-27-12-22(34-21-8-6-17(7-9-21)23(26)31)24(28-25)33-15-16-4-3-5-20(10-16)32-2;1-29-14-20-11-19(29)15-30(20)25-27-13-23(33-22-8-6-17(12-26)7-9-22)24(28-25)32-16-18-4-3-5-21(10-18)31-2;1-24-15-4-2-3-14(9-15)12-25-18-17(11-22-19(20)23-18)26-16-7-5-13(10-21)6-8-16/h3-10,12,18-19H,11,13-15H2,1-2H3,(H2,26,31);3-10,13,19-20H,11,14-16H2,1-2H3;2-9,11H,12H2,1H3
InChIKeyGKKKUDFASHRXMI-UHFFFAOYSA-N
XLogP11.93
TPSA236.35 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.02
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile with MolForge

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Related Compounds

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521339
4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515294
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515173
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521378
4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515046
4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 123460708
4-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515240
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide
CID 135139129
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 158282811) is 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(Cl)ncc2Sc2ccc(C#N)cc2)c1.COc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C#N)cc2)c1.COc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is GKKKUDFASHRXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S.C25H25N5O2S.C19H14ClN3O2S/c1-29-13-19-11-18(29)14-30(19)25-27-12-22(34-21-8-6-17(7-9-21)23(26)31)24(28-25)33-15-16-4-3-5-20(10-16)32-2;1-29-14-20-11-19(29)15-30(20)25-27-13-23(33-22-8-6-17(12-26)7-9-22)24(28-25)32-16-18-4-3-5-21(10-18)31-2;1-24-15-4-2-3-14(9-15)12-25-18-17(11-22-19(20)23-18)26-16-7-5-13(10-21)6-8-16/h3-10,12,18-19H,11,13-15H2,1-2H3,(H2,26,31);3-10,13,19-20H,11,14-16H2,1-2H3;2-9,11H,12H2,1H3.
What are the key properties of 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 1321.02 g/mol, XLogP of 11.93, 21 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 158282811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).