4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide

C25H23ClFN5O2S — CID 118515140

IUPAC4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESC#CCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C25H23ClFN5O2S/c1-2-9-31-10-12-32(13-11-31)25-29-15-22(35-19-6-4-18(5-7-19)23(28)33)24(30-25)34-16-17-3-8-21(27)20(26)14-17/h1,3-8,14-15H,9-13,16H2,(H2,28,33)
InChIKeyMMEFCTZHLXXBJG-UHFFFAOYSA-N
MW512.01 g/mol
LogP3.85
Rot. Bonds8

About 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide

4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 118515140) has the molecular formula C25H23ClFN5O2S and a molecular weight of 512.01 g/mol. Its IUPAC name is 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
PubChem CID118515140
Molecular FormulaC25H23ClFN5O2S
Molecular Weight512.01 g/mol
Exact Mass511.12
IUPAC Name4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
SMILESC#CCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C25H23ClFN5O2S/c1-2-9-31-10-12-32(13-11-31)25-29-15-22(35-19-6-4-18(5-7-19)23(28)33)24(30-25)34-16-17-3-8-21(27)20(26)14-17/h1,3-8,14-15H,9-13,16H2,(H2,28,33)
InChIKeyMMEFCTZHLXXBJG-UHFFFAOYSA-N
XLogP3.85
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide (CID 118515140) is 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is C#CCN1CCN(c2ncc(Sc3ccc(C(N)=O)cc3)c(OCc3ccc(F)c(Cl)c3)n2)CC1.
What is the InChIKey of 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is MMEFCTZHLXXBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2S/c1-2-9-31-10-12-32(13-11-31)25-29-15-22(35-19-6-4-18(5-7-19)23(28)33)24(30-25)34-16-17-3-8-21(27)20(26)14-17/h1,3-8,14-15H,9-13,16H2,(H2,28,33).
What are the key properties of 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide?
4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 512.01 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-4-fluorophenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 118515140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).