4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

C24H25N5O2S — CID 118521339

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCNC[C@H]3C)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H25N5O2S/c1-17-14-26-10-11-29(17)24-27-15-22(32-21-8-6-18(13-25)7-9-21)23(28-24)31-16-19-4-3-5-20(12-19)30-2/h3-9,12,15,17,26H,10-11,14,16H2,1-2H3/t17-/m1/s1
InChIKeySSKZCBCDUVEEBO-QGZVFWFLSA-N
MW447.56 g/mol
LogP3.89
Rot. Bonds7

About 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118521339) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118521339
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCNC[C@H]3C)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H25N5O2S/c1-17-14-26-10-11-29(17)24-27-15-22(32-21-8-6-18(13-25)7-9-21)23(28-24)31-16-19-4-3-5-20(12-19)30-2/h3-9,12,15,17,26H,10-11,14,16H2,1-2H3/t17-/m1/s1
InChIKeySSKZCBCDUVEEBO-QGZVFWFLSA-N
XLogP3.89
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515294
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521378
4-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515240
4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515173
4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 123460708
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
ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile
CID 144961738
4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515020
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide
CID 135139129
4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515046

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118521339) is 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCNC[C@H]3C)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is SSKZCBCDUVEEBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-17-14-26-10-11-29(17)24-27-15-22(32-21-8-6-18(13-25)7-9-21)23(28-24)31-16-19-4-3-5-20(12-19)30-2/h3-9,12,15,17,26H,10-11,14,16H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 447.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118521339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).