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

C28H29N5O2S — CID 118515072

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC#CCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C28H29N5O2S/c1-3-4-5-13-32-14-16-33(17-15-32)28-30-20-26(36-25-11-9-22(19-29)10-12-25)27(31-28)35-21-23-7-6-8-24(18-23)34-2/h1,6-12,18,20H,4-5,13-17,21H2,2H3
InChIKeyXVOJESWOXRGXLV-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.62
Rot. Bonds10

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

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515072) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515072
Molecular FormulaC28H29N5O2S
Molecular Weight499.64 g/mol
Exact Mass499.20
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC#CCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C28H29N5O2S/c1-3-4-5-13-32-14-16-33(17-15-32)28-30-20-26(36-25-11-9-22(19-29)10-12-25)27(31-28)35-21-23-7-6-8-24(18-23)34-2/h1,6-12,18,20H,4-5,13-17,21H2,2H3
InChIKeyXVOJESWOXRGXLV-UHFFFAOYSA-N
XLogP4.62
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.62
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-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515072) is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is C#CCCCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is XVOJESWOXRGXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-3-4-5-13-32-14-16-33(17-15-32)28-30-20-26(36-25-11-9-22(19-29)10-12-25)27(31-28)35-21-23-7-6-8-24(18-23)34-2/h1,6-12,18,20H,4-5,13-17,21H2,2H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 499.64 g/mol, XLogP of 4.62, 10 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-pent-4-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).