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

C26H25N5O2S — CID 118521378

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC#CCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C26H25N5O2S/c1-3-11-30-12-14-31(15-13-30)26-28-18-24(34-23-9-7-20(17-27)8-10-23)25(29-26)33-19-21-5-4-6-22(16-21)32-2/h1,4-10,16,18H,11-15,19H2,2H3
InChIKeyWHPPMCPIBKWVKD-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.84
Rot. Bonds8

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

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118521378) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118521378
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC#CCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C26H25N5O2S/c1-3-11-30-12-14-31(15-13-30)26-28-18-24(34-23-9-7-20(17-27)8-10-23)25(29-26)33-19-21-5-4-6-22(16-21)32-2/h1,4-10,16,18H,11-15,19H2,2H3
InChIKeyWHPPMCPIBKWVKD-UHFFFAOYSA-N
XLogP3.84
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118521378) is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is C#CCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is WHPPMCPIBKWVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-3-11-30-12-14-31(15-13-30)26-28-18-24(34-23-9-7-20(17-27)8-10-23)25(29-26)33-19-21-5-4-6-22(16-21)32-2/h1,4-10,16,18H,11-15,19H2,2H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 471.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118521378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).