4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile

C29H31N5O2S — CID 118515173

IUPAC4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC#CCCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C29H31N5O2S/c1-3-4-5-6-14-33-15-17-34(18-16-33)29-31-21-27(37-26-12-10-23(20-30)11-13-26)28(32-29)36-22-24-8-7-9-25(19-24)35-2/h1,7-13,19,21H,4-6,14-18,22H2,2H3
InChIKeyNANNLPAAJYQWGH-UHFFFAOYSA-N
MW513.67 g/mol
LogP5.01
Rot. Bonds11

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

4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515173) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515173
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC Name4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC#CCCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C29H31N5O2S/c1-3-4-5-6-14-33-15-17-34(18-16-33)29-31-21-27(37-26-12-10-23(20-30)11-13-26)28(32-29)36-22-24-8-7-9-25(19-24)35-2/h1,7-13,19,21H,4-6,14-18,22H2,2H3
InChIKeyNANNLPAAJYQWGH-UHFFFAOYSA-N
XLogP5.01
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile with MolForge

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Related Compounds

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521378
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-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515240
4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521339
ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile
CID 144961738
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
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
4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515020
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 123460708
5-[4-[(3-bromo-4-fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[(2,4-difluoro-3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-(4-hex-5-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide;5-[4-[(2-fluoro-5-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyridin-2-amine
CID 158018210

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515173) is 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is C#CCCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1.
What is the InChIKey of 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is NANNLPAAJYQWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-3-4-5-6-14-33-15-17-34(18-16-33)29-31-21-27(37-26-12-10-23(20-30)11-13-26)28(32-29)36-22-24-8-7-9-25(19-24)35-2/h1,7-13,19,21H,4-6,14-18,22H2,2H3.
What are the key properties of 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 513.67 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).