4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C28H27N5O2S — CID 130337344

IUPAC4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC#CCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(C=O)c3)n2)CC1
InChIInChI=1S/C28H27N5O2S/c1-2-3-4-12-32-13-15-33(16-14-32)28-30-19-26(36-25-10-8-22(18-29)9-11-25)27(31-28)35-21-24-7-5-6-23(17-24)20-34/h1,5-11,17,19-20H,3-4,12-16,21H2
InChIKeyUIFYBNYHSSFYMN-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.43
Rot. Bonds10

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

4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 130337344) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID130337344
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC#CCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(C=O)c3)n2)CC1
InChIInChI=1S/C28H27N5O2S/c1-2-3-4-12-32-13-15-33(16-14-32)28-30-19-26(36-25-10-8-22(18-29)9-11-25)27(31-28)35-21-24-7-5-6-23(17-24)20-34/h1,5-11,17,19-20H,3-4,12-16,21H2
InChIKeyUIFYBNYHSSFYMN-UHFFFAOYSA-N
XLogP4.43
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-Methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 92135945
4-[4-[2-(4-Fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515005
4-[4-[(4-Fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515029
4-[4-[(3-Iodophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515087
4-[4-[(3-Ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515135
4-[4-[(3-Chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515140
4-[4-[(3-Methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515162
4-[2-(4-Methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515169
2-Fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515170
2-Fluoro-5-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515176
4-[4-[(4-Fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515181
2-Fluoro-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzonitrile
CID 118515279

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 130337344) is 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is C#CCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(C=O)c3)n2)CC1.
What is the InChIKey of 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is UIFYBNYHSSFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-2-3-4-12-32-13-15-33(16-14-32)28-30-19-26(36-25-10-8-22(18-29)9-11-25)27(31-28)35-21-24-7-5-6-23(17-24)20-34/h1,5-11,17,19-20H,3-4,12-16,21H2.
What are the key properties of 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 497.62 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-formylphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 130337344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).